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CAChe Bibliography

209 documents - a partial list of CAChe publications

2002

Semi-empirical calculation of the optical spectra of silica clusters in spark-processed silicon (Scientific Paper)

Jeliazko G. Polihronov, Magnus Hedstrom, Rolf E. Hummel, H.-P. Cheng, Journal of Luminescence, 2002, 96, 119-128.

2001

Spontaneous Generation of Stable Pnictinyl Radicals from "Jack-in-the-Box"Dipnictines: A Solid-State, Gas-Phase, and Theoretical Investigation of the Origins of Steric Stabilization (Scientific Paper)

Sarah L. Hinchley, Carole A. Morrison, David W. H. Rankin, Charles L. B. Macdonald, Robert J. Wiacek, Andreas Voigt, Alan H. Cowley, Michael F. Lappert, Grete Gundersen, Jason A. C. Clyburne, and Philip P. Power, Journal of the American Chemical Society; 2001,123, 9045-9053.

Design, Formation and Properties of Tetrahedral M4L4 and M4L6 Supramolecular Clusters (Scientific Paper)

Dana L. Caulder, Christian Brückner, Ryan E. Powers, Stefan König, Tatjana N. Parac, Julie A. Leary, and Kenneth N. Raymond, Journal of the American Chemical Society; 2001,123, 8923-8938.

Charge Separation in a Novel Artificial Photosynthetic Reaction Center Lives 380 ms (Scientific Paper)

Hiroshi Imahori, Dirk M. Guldi, Koichi Tamaki, Yutaka Yoshida, Chuping Luo, Yoshiteru Sakata, and Shunichi Fukuzumi, Journal of the American Chemical Society; 2001, 123, 6617-6628.

Heck Reaction Catalyzed by Pd-Modified Zeolites (Scientific Paper)

Laurent Djakovitch* and Klaus Koehler, Journal of the American Chemical Society; 2001, 123, 5990-5999.

A Triangle-Square Equilibrium of Metallosupramolecular Assemblies Based on Pd(II) and Pt(II) Corners and Diazadibenzoperylene Bridging Ligands (Scientific Paper)

Armin Sautter, Dietmar G. Schmid, Günther Jung, and Frank Würthner, Journal of the American Chemical Society; 2001,123, 5424-5430.

Highly Regioselective Anaerobic Photocyclization of 3-Styrylpyridines (Scientific Paper)

Frederick D. Lewis, Rajdeep S. Kalgutkar, and Jye-Shane Yang, Journal of the American Chemical Society; 2001,123, 3878-3884.

Diastereoselective Propargylations with Planar Chiral Chromiumcarbonyl Arene Complex Substituted Propargyl Cations(Scientific Paper)

Astrid Netz, Kurt Polborn, and Thomas J. J. Müller, Journal of the American Chemical Society; 2001,123, 3441-3453.

Rational Design and Assembly of M2M'3L6 Supramolecular Clusters with C3h Symmetry by Exploiting Incommensurate Symmetry Numbers (Scientific Paper)

Xiankai Sun, Darren W. Johnson, Dana L. Caulder, Kenneth N. Raymond, and Edward H. Wong, Journal of the American Chemical Society, 2001,123, 2752-2763.

Synthesis and Characterization of Regiorandom and Regioregular Poly(3-octylfuran) (Scientific Paper)

Jeffrey K. Politis, Joel C. Nemes, and M. David Curtis, Journal of the American Chemical Society; 2001,123, 2537-2547.

Effects of Metal Ions on Physicochemical Properties and Redox Reactivity of Phenolates and Phenoxyl Radicals: Mechanistic Insight into Hydrogen Atom Abstraction by Phenoxyl Radical-Metal Complexes (Scientific Paper)

Shinobu Itoh,* Hideyuki Kumei, Shigenori Nagatomo, Teizo Kitagawa,* and Shunichi Fukuzumi*, Journal of the American Chemical Society; 2001,123, 2165-2175.

2000

An ab initio and MNDO-d SCF-MO computational study of the extrusion reactions of R2 I�F iodine(III) via dimeric, trimeric and tetrameric transition state (Scientific Paper)

Sonsoles Mart�n-Santamar�a,a Michael A. Carroll,a Victor W. Pike,b Henry S. Rzepa and David A. Widdowson, Department of Chemistry, Imperial College of Science, Technology and Medicine, London, UK SW7 2AY, Chemistry and Engineering Group, MRC Cyclotron Unit, Imperial College School of Medicine, Hammersmith Hospital, Ducane Road, London, UK W12 0HS.
J. Chem. Soc., Perkin Trans. 2, 2000, 2158-2161. Received (in Cambridge, UK) 17th January 2000, Accepted 7th July 2000 Published on the Web 24th August 2000

MNDO-d and ab initio RHF and B3LYP energies and geometries are reported for the reactant and transition states for F-R extrusion reactions of RR, I-F iodine(.) involving dimeric, and novel trimeric and tetrameric structures. The trimer is found to have unique properties deriving from novel transition state coordination between the reacting fluorine and the three iodines, which includes a signicant decrease in the barrier to reaction compared to the monomer, dimer and tetramer.

H�ckel and M�bius aromaticity and trimerous transition state behaviour in the pericyclic reactions of [10], [14], [16] and [18]annulene (Scientific Paper)

Sonsoles Mart�n-Santamar�a, Balasundaram Lavan and Henry S. Rzepa Department of Chemistry, Imperial College of Science, Technology and Medicine, London, UK SW7 2AY J. Chem. Soc., Perkin Trans. 2, 2000, 1415-1417. Received (in Cambridge, UK) 14th March 2000, Accepted 13th April 2000 Published on the Web 1st June 2000

The pericyclic reactions of a series of [n]annulenes (n =10, 14, 16, 18) reveal unusual differences in their behaviour related to their aromaticity. For n =10, 14, synchronous pericyclic bond formation (trimerous behaviour) is possible, whereas the synchronicity is not apparent for n =18. The formally anti-aromatic system n =16 exhibits valence bond isomerism, asynchronous pericyclisation and a novel conformation which appears to be an example of a Heilbronner M�bius aromatic, as indicated by nucleus independent chemical shift calculations.

A "Dendritic Effect" in Homogeneous Catalysis with Carbosilane-Supported Arylnickel(II) Catalysts: Observation of Active-Site Proximity Effects in Atom-Transfer Radical Addition (Scientific Paper)
Arjan W. Kleij, Robert A. Gossage, Robertus J. M. Klein Gebbink, Nils Brinkmann, Ed J. Reijerse, Udo Kragl, Martin Lutz, Anthony L. Spek,# and Gerard van Koten, Journal of the American Chemical Society; 2000,122, 12112-12124.

A Direct Catalytic Enantioselective Aldol Reaction via a Novel Catalyst Design (Scientific Paper)
Barry M. Trost and Hisanaka Ito, Journal of the American Chemical Society; 2000,122, 12003-12004.

Solvent Mediated Coupling Across 1 nm: Not a Bond in Sight (Scientific Paper)
Ruth W. Kaplan, Andrew M. Napper, David H. Waldeck, and Matthew B. Zimmt, Journal of the American Chemical Society; 2000,122, 12039-12040.

Electronic Structure of Activated Bleomycin: Oxygen Intermediates in Heme versus Non-Heme Iron (Scientific Paper)
Frank Neese, Jeffrey M. Zaleski, Kelly Loeb Zaleski, and Edward I. Solomon, Journal of the American Chemical Society; 2000,122(47), 11703-11724.

Design, Preparation, and Electronic Structure of High-Spin Cation Diradicals Derived from Amine-Based Spin-Polarized Donors (Scientific Paper)
Hiromi Sakurai, Akira Izuoka, and Tadashi Sugawara, Journal of the American Chemical Society; 2000,122, 9723-9734.

CAChe: Computer-Aided Chemistry for Macintosh and Windows. Version 3.2 for Windows; Version 4.1 for Macintosh Fujitsu Systems Business of America, Inc., 14940 Northwest Greenbrier Parkway, Beaverton, OR 97006-5733. http://www.CACheSoftware.com. Personal (Scientific Paper)
Catherine E. Check and Thomas M. Gilbert, Journal of the American Chemical Society; 2000,122, 9566-9567.

Self-Assembly Triangular and Square Rhenium(I) Tricarbonyl Complexes: A Comprehensive Study of Their Preparation, Electrochemistry, Photophysics, Photochemistry, and Host-Guest Properties (Scientific Paper)
Shih-Sheng Sun and Alistair J. Lees, Journal of the American Chemical Society; 2000,122, 8956-8967.

C2-Symmetric Dibenzosuberane-Based Helicenes as Potential Chirochromic Optical Switches (Scientific Paper)
Chien-Tien Chen and Y-Chen Chou, Journal of the American Chemical Society; 2000,122, 7662-7672.

Singlet and Triplet Excited States of Emissive, Conjugated Bis(porphyrin) Compounds Probed by Optical and EPR Spectroscopic Methods (Scientific Paper)
Renée Shediac, Mike H. B. Gray, H. Tetsuo Uyeda, Robert C. Johnson, Joseph T. Hupp, Paul J. Angiolillo, and Michael J. Therien, Journal of the American Chemical Society; 2000,122, 7017-7033.

Sequential Energy and Electron Transfer in an Artificial Reaction Center: Formation of a Long-Lived Charge-Separated State (Scientific Paper)
C. Luo, D. M. Guldi, H. Imahori, K. Tamaki, and Y. Sakata, Journal of the American Chemical Society; 2000,122, 6535-6551.

Nickel(II) meso-Tetraphenyl-Homoporphyrins, -secochlorins, and -chlorophin: Control of Redox Chemistry by Macrocycle Rigidity (Scientific Paper)
Colin J. Campbell, James F. Rusling, and Christian Brückner, Journal of the American Chemical Society; 2000,122, 6679-6685.

Metal-Ion Complexation and Photochromism of Triphenylmethane Dye Derivatives Incorporating Monoaza-15-crown-5 Moieties (Scientific Paper)
Keiichi Kimura, Ryoko Mizutani, Masaaki Yokoyama, Ryuichi Arakawa, and Yoshiaki Sakurai, Journal of the American Chemical Society; 2000; 122, 5448-5454.

Chirality-Memory Molecule: Crystallographic and Spectroscopic Studies on Dynamic Molecular Recognition Events by Fully Substituted Chiral Porphyrins (Scientific Paper)
Yukitami Mizuno, Takuzo Aida, and Kentaro Yamaguchi, Journal of the American Chemical Society; 2000,122, 5278-5285.

First Total Synthesis of the Marine Alkaloids (±)-Fasicularin and (±)-Lepadiformine Based on Stereocontrolled Intramolecular Acylnitroso-Diels-Alder Reaction (Scientific Paper)
Hideki Abe, Sakae Aoyagi, and Chihiro Kibayashi, Journal of the American Chemical Society; 2000,122, 4583-4592.

Cyclozirconation of a Computationally-Designed Diene: Synthesis of (-)-Androst-4-ene-3,16-dione (Scientific Paper)
Douglass F. Taber, Wei Zhang, Carlton L. Campbell, Arnold L. Rheingold, and Christopher D. Incarvit, Journal of the American Chemical Society; 2000,122, 4813-4814.

Notable Sulfur Atom Effects on the Regio- and Stereoselective Formation of Oxetanes in Paternò-Büchi Photocycloaddition of Aromatic Aldehydes with Silyl O,S-Ketene Acetals (Scientific Paper)
Manabu Abe, Kiyotada Fujimoto, and Masatomo Nojima, Journal of the American Chemical Society; 2000,122, 4005-4010.

1999

Ab initio SCF-MO study of the Staudinger phosphorylation reaction between a phosphane and an azide to form a phosphazene (Scientific Paper)

Mateo Alajarin, Carlota Conesa and Henry S. Rzepa, Departamento de Quimica Organica, Facultad de Quimica, Campus de Espinardo, Universidad de Murcia, E-300071 Murcia, Spain, Department of Chemistry, Imperial College of Science, Technology and Medicine, London, UK SW7 2AY.
J. Chem. Soc., Perkin Trans. 2, 1999, 1811-1814. Received (in Cambridge, UK) 4th June 1999, Accepted 7th July 1999

The lowest energy pathway for a Staudinger reaction between a phosphane and an azide is predicted at the RHF and DFT ab initio SCF-MO level to proceed via an s-cis intermediate 7, followed by cyclisation and elimination of N2 to form a phosphazene. When suitable stabilising substituents are present, 7 can instead isomerise to the isolable s-trans intermediate 9. Natural bond orbital perturbation theory analysis has been employed to identify the factors influencing the relative stability of the s-cis phosphazide and the s-trans isomers.

1998

Re-engineering potential energy surfaces: trapezoidally distorted pi2s + thermal cycloaddition/elimination reactions (Scientific Paper)

Carlota Conesa and Henry S. Rzepa, Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, UK SW7 2AY Received (in Cambridge) 21st July 1998, Accepted 23rd October 1998 J. Chem. Soc., Perkin Trans. 2, 1998, 269-2698.

Calculations at the PM3 or B3LYP/6-31G(d) SCF-MO levels of theory indicate that electron-withdrawing substituents can modify the potential energy surface for a simple thermal pi2s 1 pi2s pericyclic cycloaddition� elimination via a trapezoidal geometric distortion. We propose this thermally allowed synchronous reaction mode as an alternative to the Woodward�HoVmann antarafacial mode or the stepwise biradical pathways normally invoked for such thermally activated cycloadditions. Reaction of the substituted syn tricyclic system 1 via the trapezoidal and synchronous transition state 6 is predicted as a potential experimental test of this new reaction mode.

PM3 and ab initio studies of the C8 H8 potential energy surface. Thermal isomerism of syn- and anti-tricyclo[4.2.0.0]octa-3,7-dienes (Scientific Paper)

Carlota Conesa and Henry S. Rzepa Department of Chemistry, Imperial College of Science, Technology and Medicine, London, UK SW7 2AY J. Chem. Soc., Perkin Trans. 2, 1998, 857.

We have identified for the first time symmetry allowed pathways for rearrangement of both the syn (1) and anti (2) isomers of the cyclobutadiene dimer in the closed shell potential energy surface for the isomerisation to cyclooctatetraene. At the B3LYP/6-31G(d) level of theory, the calculated activation energy for the reaction of 1 is 3.2 kcal mol 21 lower than that for 2, in good agreement with the experimental difference of 3.6 kcal mol. The possible influence of the sigma strain on the synchronicity of the pericyclic reactions of the systems is discussed.

Keto-Enol-Tautomerism of Monosubstituted Phenylpyruvic Acids as Studied by NMR and PM3 Calculation (Scientific Paper)

Takai-T Senda-H Lee-HH Kuwae-A Hanai-K Kanazawa University, Faculty of Technology, Department of Chemistry, Kanazawa, Ishikawa, Japan, Nagoya City University, Nagoya, Japan, Gifu Pharmaceutical University, Japan. Spectroscopy Letters, 1998, 31, 2, p 379-95.
Keto-enol tautomerism of mono-substituted phenylpyruvic acids has been studied by the H-1 and C-13 NMR spectra. The equilibrium constants and the kinetic parameters for the tautomerism were obtained from the spectral data. The equilibrium constants are strongly dependent on the position of the substitution; the values for the o-substituted PPAs are several times greater than those of the m- or p-substituted derivatives. The PM3 calculations have been carried out to obtain the information on the preferred conformations of the tautomers and on the mechanism for the tautomerism. The results suggest the involvement of a solvent molecule in the equilibrium process.

Cyclic Anhydride Ring-Opening Reactions - Theory and Application (Scientific Paper)

West-JK Brennan-AB Clark-AE Zamora-M Hench-LL, Journal of Biomedical Materials Research 1998, Vol 41, Iss 1, pp 8-17 University of Florida, Department Materials Science & Engineering, 17 MAE, POB 116400, Gainesville, FL 32611, University of Florida College of Denistry, Gainesville, FL 32610, USA University of London Imperial College, Department of Materials, London, England

The development of a zero net shrinkage dental restorative material based upon a polymer-bioactive-glass composite requires a second-phase material that expands. This study details the mechanisms of organic cyclic anhydride ring expansion via hydrolysis. Six cyclic anhydrides were used to represent potential side groups, each of which could be an expanding phase or component. Maleic, 4META, tetrahydrophthalic, norbornene, itaconic, and succinic anhydrides were modeled using the Austin method (AM1), a semi-empirical molecular orbital method. The reaction pathways were determined for the anhydride ring opening reaction to form an acid for each case. The activation barriers (Ea) for the ring openings were found from the transition state geometries wherein only one imaginary eigen value in the vibration spectrum existed (a true saddle point). In each case the reaction pathway included the hydrogen bonding of a H2O molecule to the ring, weakening of the C-O bridging bonds of the ring, and, finally, the dissociation of the H2O, forming two carboxyl groups and opening the ring. The activation for the ring openings are +34.3, +36.9, +40.6, +43.1, +45.9, and +47.7 kcal/mol, respectively. The volumetric expansion of the anhydrides was estimated based upon the dilation of C-O-C atomic distances. The dimensional change was found to be 24.0%, 24.0%, 19.1%, 20.3%, 20.8%, and 17.9% for the anhydride rings, respectively. Finally, it was found that a Linear correlation exists between the cyclic anhydride C-O asymmetric rocking (as-v) vibration and the activation energy (Ea) for hydrolysis to an acid. This may be used as an experimental indicator of a cyclic anhydride's activity.

QSPR Prediction of Vapor Pressure from Solely Theoretically-Derived Descriptors (Scientific Paper, ID:4311, 30 Mar 1998)

Liang, C. and Gallagher, D., J.Chem Information and Computer Sciences, accepted for publication.
A model to predict vapor pressure from only computationally derived molecular descriptors, allowing study of hypothetical structures, is described here. Several multi-linear regressions and artifical neural network analyses were tested with a range of descriptors (e.g., topological and quantum mechanical) derived solely from computations on molecular structure data. This article is available on the internet to ACS subscribers. (user id required)

1997

Nachrichten aus Chemie reprint (Reviews/Editorial, ID:4213, 30 Oct 1997)

Molecular-Structures of Zinc-Complexes with Bisbenzimidazole Ligands in Crystals and the Kinetics of Ligand-Exchange Reactions in Their Solutions (Scientific Paper)

Ogawa-K Nakata-K Ichikawa-K Bulletin of the Chemical Society of Japan 1997, 70, p 2925-2933. Hokkaido University, Graduate School Environmental Earth Sciences, Sapporo, Hokkaido, Japan
Zinc complexes with bisbenzimidazole, [ZnL(PhCOO)(2)] 1, [ZnLCl2] 2, and [ZnL2](2+) 3, have been synthesized, where L = 2,2'-thiodimethylenebis(benzimidazole). Their molecular structures were determined based on X-ray crystal structure and extended X-ray absorption fine structure (EXAFS) analyses. The molecular structure of 1.1.5DMF shows a distorted tetrahedral geometry around Zn(II) coordinated by each nitrogen atom of two benzimidazolyl groups and each oxygen atom of two benzoate ions. In solutions of 2 or 3.(ClO4)(2) the same chemical species, [ZnLCl2] or [ZnL2](2+), exist as in the coordination structure around zinc in each crystal. The combination of (CNMR)-C-13 data with the most probable molecular structures of zinc complexes in 1, 2, and 3, determined by X-ray crystal structure and EXAFS analyses, allowed us to assign the two different chemical species, [ZnL(PhCOO)(2)] and [ZnL2](2+) as the major and minor components, respectively, in a solution of 1. A kinetic study of the ligand-exchange reaction between PhCOO- and L was provided us with the lifetimes of the chemical species of [ZnL(PhCOO)(2)] and [ZnL2](2+): 66 ms and 10 ms at -10 degrees C, respectively. The major species produced by a zinc-assisted supramolecular process in solution is the same type of chemical species[ZnL(PhCOO)(2)] as in the coordination structure around zinc in the crystal of 1.1.5DMF. The ESI mass spectra of a solution of 1,2, and 3.(ClO4)(2) supported the chemical species of [ZnL(PhCOO)(2)], [ZnL2](2+), and [ZnLCl2] in solution.

Prediction of Physical and Chemical Properties by QSPR (Scientific Paper, ID:2229, 1 Mar 1997)

Cikui Liang, David Gallagher, American Laboratory, March 1997.
The usefulness of Quantitative Structure Property Relationship (QSPR) models to predict water solubility and other properties is often limited by the need for empirical data such as boiling points. The (QSPR) model described here does not require experimental data. Molecular properties, calculated using a CAChe WorkSystem, including solvent accessible surface area, enthalpy of solvation, dipole moment, polarizability, etc., are regressed against water solubility for 154 organic compounds. One, two and three parameter regressions produce correlations (r2) of up to 0.99 for some classes of organic compounds. The approach described can be easily adapted to predicting other properties.
[Not available from stock.]

Chemistry of Glycosylmanganese Pentacarbonyl Complexes: Preparation, Solution, Conformation and Migratory Insertion Processes. (Scientific Paper, 1997)

DeShong, P. et al., in preparation for submission to Organometallics.

Synthesis and Characterization of Interfacially Polymerized Films of Tetraphenylporphyrin Derivatives. (Scientific Paper, 1997)

Li, Wen, Carl C. Wamser, Published by Department of Chemistry, Portland State University.

Probing the Chemistry of Manganese Complexes. A Kinetic Investigation of Migratory Insertion in Glucopyranosyl and Mannopyranosyl Manganese Pentacarbonyl Complexes. (Scientific Paper, 1997)

DeShong, P. et al., in preparation for submission to Organometallics.

New Methods for the Synthesis of C-Glycosyl Compounds. (Scientific Paper, 1997)

DeShong, P. et al., Giuliano, R.M., Ed., American Chemical Society: Washington D.C., 1992, pp. 97-111.

Organomanganese Chemistry. Applications to Organic Synthesis. (Scientific Paper, 1997)

DeShong, P. et al., in preparation for submission to Chemical Reviews.

The Influence of Side-chains on Electronic Coupling between Metal Centers in Simple Model Systems (Scientific Paper, 1997)

Lewis, Nita A., Pan, Wei, in press.

1996

Linkage and Solvent Dependence of Photoinduced Electron Transfer in Zincporphyrin-C60 Dyads (Scientific Paper, 13 August 1996)

Hiroshi Imahori, Kiyoshi Hagiwara, Masanori Aoki, Tsuyoshi Akiyama, Seiji Taniguchi, Tadashi Okada, Masahiro Shirakawa, and Yoshiteru Sakata, J. Am. Chem. Soc. 1996, 118(47), 11771-11782.
Four different kinds of C60-linked zincporphyrins have been prepared by changing systematically the linking position at meso-phenyl ring from ortho to para and their photophysical properties have been investigated. Regardless of the linkage between the two chromophores, photoinduced charge separation (CS) and subsequent charge recombination (CR) were observed in a series of zincporphyrin-C60 dyads by picosecond fluorescence lifetime measurements and time-resolved transient absorption spectroscopy. In THF the CS occurs from both the excited singlet state of the porphyrin and the 60 moieties, implying that the increase of the absorption cross section by both the chromophores results in the efficient formation of the ion pair (IP) state. On the other hand, in benzene the IP state generated by the photoinduced CS from the excited singlet state of the porphyrin to the C60 produces or energetically equilibrates with the locally excited singlet state of the C60. Both the CS and CR rates for the meta isomer are much slower than those for the other porphyrin-linked C60. Linkage dependence of the electron transfer (ET) rates can be explained by superexchange mechanism via spacer. These results demonstrate that C60 is a new promising building block as an acceptor in artificial photosynthetic models.

Exceptional Electronic Modulation of Porphyrins through meso -Arylethynyl Groups. Electronic Spectroscopy, Electronic Structure, and Electrochemistry of [5,15-Bis[(aryl)ethynyl]- 10,20-diphenylporphinato]zinc(II) Complexes. X-ray Crystal Structures of [5,15-Bis[(4'-fluorophenyl)ethynyl]- 10,20-diphenylporphinato]zinc(II) and 5,15-Bis[(4'-methoxyphenyl)ethynyl]-10,20-diphenylporphyrin (Scientific Paper, 12 June 1996)

Steven M. LeCours, Stephen G. DiMagno, and Michael J. Therien, J. Am. Chem. Soc. 1996, 118(47), 11854-11864.
A new class of porphyrins in which intervening ethynyl moieties connect aryl groups to the porphyrin 5- and 15-positions is described. The synthesis and optical spectroscopy of five new compounds are reported: [5,15-bis[(4'-dimethylaminophenyl)ethynyl]-10,20-diphenylporphinato]zinc(II), [5,15-bis[(4'-methoxyphenyl)ethynyl]-10,20-diphenylporphinato]zinc(II), [5,15-bis[(phenyl)ethynyl]-10,20-diphenylporphinato]zinc(II), [5,15-bis[(4'-fluorophenyl)ethynyl]-10,20-diphenylporphinato]zinc(II), and [5,15-bis[(4'-nitrophenyl)ethynyl]-10,20-diphenylporphinato]zinc(II). The X-ray structure of one of these complexes, [5,15-bis[(4'-fluorophenyl)ethynyl]-10,20-diphenylporphinato]zinc(II), is unusual in that it shows the arylethynyl-phenyl rings to be coplanar with the porphyrin macrocycle. This arrangement of aryl rings with respect to the porphyrin macrocycle underscores the fact that the steric barrier to rotation between the porphyrin and arylethynyl-phenyl aromatic systems has been removed and highlights the enhanced p-conjugative interactions responsible for the unusual electronic characteristics of these molecules. Electronic spectroscopy and electrochemistry of these systems evince the ability of this new porphyrin structural motif to modulate extensively chromophore electronic structure. ZINDO-determined (INDO-1 semiempirical parameters; CI level = 20) frontier orbital energies for the [5,15-bis[(aryl)ethynyl]-10,20-diphenylporphinato]zinc(II) complexes demonstrate that these properties derive from energetic differences between the porphyrin HOMO and HOMO-1 and a substantial splitting of the formerly degenerate porphyrin LUMO; these significant electronic perturbations (relative to simple (porphinato)zinc(II) complexes) are manifest in the fact that the low lying singlet excited states of these compounds are highly polarized.

Thermal Degradation of Nylon (Scientific Paper, ID:2313, 1 Jun 1996)

Gallagher DA. , Sci. Comp. Auto. Jun 1996.
Potential mechanisms of the thermal degradation of Nylon 66 are explored and compared by using thermodynamic and kinetic data from quantum mechanical calculations on the CAChe WorkSystem. Calculated data provide new insights and lead to the proposal of a probable degradation mechanism that is consistent with experimental observations, including the formation of cyclopentanone which previously was unexplained. The insights gained provide a possible basis for the systematic design of new polymers with improved properties.
[Not available from stock.]

Stereocontrolled Total Synthesis of (±)-Gelsemine (Scientific Paper, 20 May 1996)

Tohru Fukuyama* and Gang Liu, J. Am. Chem. Soc. 1996, 118(31), 7426-7427.
Gelsemine (1) has long been known as the major alkaloid component of Gelsemium sempervirens (Carolina jasmine).1,2 Since the structure of gelsemine was determined in 1959,3 it has attracted numerous synthetic efforts due to its unique hexacyclic cage structure.4 While three groups reported total syntheses of (±)-gelsemine (1) in 1994 via its minor congener 21-oxogelsemine (2), none of them have succeeded in controlling the stereochemistry of the critical spiroindolinone system.5 Herein we report a stereocontrolled total synthesis of (±)-gelsemine (1), which features a stereoselective construction of the bicyclo[3.2.1] framework by means of a divinylcyclopropane-cycloheptadiene rearrangement.

Syntheses, Characterization, and Photophysics Studies of Photoactive Chromophore 2-Naphthyl-Labeled [n ]-Ladderanes (Scientific Paper, 16 May 1996)

Weijin Li and Marye Anne Fox, J. Am. Chem. Soc. 1996, 118(47), 11752-11758.
The syntheses and characterization of a series of saturated ladderanes 3, oligomers of 1,3-cyclobutadiene-1,2-dicarboxylate diesters with pendant 2-naphthyl groups, are described. Absorption and fluorescence spectra provide evidence for a ground state through-space interchromophore interaction that becomes stronger with an increasing number of pendant aryl groups. A new fluorescence band (lmax = 303 nm) observed in the tetramer (3c) and pentamer (3d) as blue-shifted from the monomer (lmax = 335 nm) was assigned as emission from an imperfectly stacked chromophore array. Nonexponential fluorescence decays of all four oligomers, obtained by single photon counting, are accommodated well by conformations attained from a molecular mechanics geometry optimization. In the solid state, the monomeric precursor of the family, tricarbonyl[di-2-naphthylmethyl 1,2,3,4-h-1,3-cyclobutadiene-1,2-dicarboxylate]iron (2), exists as highly stable channel solvate under ambient conditions.

Dinuclear Catecholate Helicates: Their Inversion Mechanism (Scientific Paper, 24 April 1996)

Berthold Kersting, Michel Meyer, Ryan E. Powers, and Kenneth N. Raymond, J. Am. Chem. Soc. 1996, 118(30), 7221-7222.
This paper reports the synthesis, structure, and inversion mechanism of a new class of dinuclear biscatechol triple helicates11,12 in which the two coordination centers are coupled such that the chirality at the first metal center (L or D) is replicated at the second. For the first time, the coupling of the two metal centers of such a system is investigated with respect to the kinetics of inversion, using nuclear magnetic resonance as a probe. The crystal structure and solution reaction dynamics provide a clear picture of how the two coordination sites interact, both in determining the static ground-state geometry and the dynamic transition state for inversion.

Dinitrogen Cleavage by Three-Coordinate Molybdenum(III) Complexes: Mechanistic and Structural Data 1 (Scientific Paper, 22 February 1996)

Catalina E. Laplaza, Marc J. A. Johnson, Jonas C. Peters, Aaron L. Odom, Esther Kim, Christopher C. Cummins,* Graham N. George,* and Ingrid J. Pickering, J. Am. Chem. Soc. 1996, 118(36), 8623-8638 .
The synthesis and characterization of the complexes Mo[N(R)Ar]3 (R = C(CD3)2CH3, Ar = 3,5-C6H3Me2), (m-N2){Mo[N(R)Ar]3}-, (m- 15N2){Mo[N(R)Ar]3}2, NMo[N(R)Ar]3, 15NMo[N(R)Ar]3, Mo[N(t-Bu)Ph]3, (m-N2){Mo[N(t-Bu)Ph]3}2, and NMo[N(t-Bu)Ph]3 are described. Temperature-dependent magnetic susceptibility data indicate a quartet ground state for Mo[N(R)Ar]3. Single-crystal X-ray diffraction studies for Mo[N(R)Ar]3 and NMo[N(t-Bu)Ph]3 are described. Extended X-ray absorption fine structure (EXAFS) structural studies for Mo[N(R)Ar]3, (m-N2){Mo[N(R)Ar]3}2, and NMo[N(R)Ar]3 are reported. Temperature-dependent kinetic data are given for the unimolecular fragmentation of (m-N2){Mo[N(R)Ar]3}2 to 2 equiv of NMo[N(R)Ar]3 and for the fragmentation of (m- 15N2){Mo[N(R)Ar]3}2 to 2 equiv of 15NMo[N(R)Ar]3. The temperature dependence of the 15N2 isotope effect for the latter N2 cleavage process was fitted to a simple harmonic model, leading to a prediction for the difference in NN stretching frequencies for the two isotopomers. The latter prediction was consistent with the Raman spectroscopic data for (m-N2){Mo[N(R)Ar]3}2 and (m- 15N2){Mo[N(R)Ar]3}2. The Raman spectroscopic data and EXAFS results are both consistent with an NN bond order of approximately 2 in (m-N2){Mo[N(R)Ar]3}2. Temperature-dependent magnetic susceptibility data consistent with a triplet ground state are given for (m-N2){Mo[N(t-Bu)Ph]3}2.

Asymmetric Cyclopropanations by Rhodium(II) N -(Arylsulfonyl)prolinate Catalyzed Decomposition of Vinyldiazomethanes in the Presence of Alkenes. Practical Enantioselective Synthesis of the Four Stereoisomers of 2-Phenylcyclopropan-1-amino Acid (Scientific Paper, 15 February 1996)

Huw M. L. Davies, * Paul R. Bruzinski, Debra H. Lake, Norman Kong, and Michael J. Fall, J. Am. Chem. Soc. 1996, 118(29), 6897-6907.
The rhodium N-(arylsulfonyl)prolinate catalyzed decomposition of vinyldiazomethanes in the presence of alkenes leads to a very general method for the synthesis of functionalized cyclopropanes in a highly diastereoselective and enantioselective mode. A detailed study was undertaken to determine the key factors that control the enantioselectivity of this process. The highest levels of enantioselectivity were obtained using cyclic N-(arylsulfonyl)amino acids as ligands for the dirhodium catalyst, and the optimized catalyst was tetrakis[N-[(4-dodecylphenyl)sulfonyl]-(L)-prolinato]dirhodium. The carbenoid structure has a critical effect on the degree of asymmetric induction, and the combination of a small electron-withdrawing group such as a methyl ester and an electron-donating group such as vinyl or phenyl resulted in the highest levels of enantioselectivity. The use of electron neutral alkenes and pentane as solvent also enhanced the enantioselectivity of the process. The synthetic utility of this chemistry was illustrated by its application to the synthesis of all four stereoisomers of 2-phenylcyclopropan-1-amino acid. The occurrence of the highly stereoselective cyclopropanations was rationalized by a model in which the ligands were considered to adopt a D2 symmetric arrangement.The next issue that was considered was what the preferred interaction between the rhodium complex and the carbenoid would be. The answer to this question was approached by MM2 followed by extended Hückel calculations on the interaction between rhodium(II) acetate and a vinylcarbene.40 The results indicated that the carbene would preferentially line up staggered to the oxygen ligands of the carboxylates rather than in an eclipsed orientation (Figure 3 ). This would seem reasonable on steric grounds, but also, a staggered arrangement is required for stabilization of the carbenoid ligand by metal back-bonding because at least in the rhodium(II) dimer, the dyz and dxz orbitals are hybridized to from two new orbitals that lie in this staggered position.41 The staggered arrangement of the carbenoid was also proposed in Doyle's model to explain the enantioselectivity induced by the rhodium(II) carboxamide catalysts,31 although the requirement of such an arrangement for the occurrence of back-bonding was not considered.42(40) Calculations were carried out on a CAChe STEREO Worksystem using the standard software programs supplied by CAChe Scientific, Beaverton, OR.

Synthesis and Structure of a Trigonal Monopyramidal Fe(II) Complex and Its Paramagnetic Carbon Monoxide Derivative (Scientific Paper, 4 January 1996)

Manabendra Ray, Adina P. Golombek, Michael P. Hendrich,* Victor G. Young, Jr., and A. S. Borovik, J. Am. Chem. Soc. 1996, 118(25), 6084-6085.
We report the isolation and structural characterization of an Fe(II) complex containing a trigonal monopyramidal coordination geometry. Trigonal monopyramidal coordination to a metal ion is rare 1 [Ref. 1] and, to our knowledge, has not been observed previously for Fe(II) ions. 2 [Ref. 2] To stabilize this coordination geometry, the tripodal ligand, tris-(N-isopropylcarbamoylmethyl)amine (H31 iPr), was synthesized consisting of a tertiary amine and three deprotonated amides with appended isopropyl groups. 3 [Ref. 3] These isopropyl groups are designed to limit access of exogenous ligands to the Fe(II) center. 4 [Ref. 4] This constrained microenvironment can lead to iron adducts with new structural and physical properties, as is illustrated by the formation of a paramagnetic Fe(II)-carbon monoxide complex.(22) Extended Hückel calculations were done on a CAChe workstation with software provided by CAChe Scientific.

Predicting the Diastereoselectivity of Rh-Mediated Intramolecular C-H Insertion (Scientific Paper, 1996)

Douglass F. Taber, Kamfia K. You, and Arnold L. Rheingold, J. Am. Chem. Soc. 1996, 118(3), 547-556.
Rhodium-mediated cyclization of the a-diazo ester 1 proceeds with high diastereoselectivity, to give the trisubstituted cyclopentane 5. A computational model (ZINDO and Molecular Mechanics) based on our current mechanistic understanding of the reaction is presented. This model correctly predicts the dominant diastereomer from the cyclization of 1 and the eight (Table 2) other a-diazo esters studied thus far.

How Does Zinc Modify the Common Cold? (Scientific Paper, 1996)

Novick, S.G., Godfrey, J.C., Godfrey, N.J., Wilder, H.R., Medical Hypotheses, (1996) Vol. 46, pp. 295-302.

Stereostructure of (-)-Chloropeptin I, a Novel Inhibitor of gp120-CD4 Binding, via High-Temperature Molecular Dynamics, Monte Carlo Conformational Searching, and NMR Spectroscopy (Scientific Paper, 1996)

Hiroaki Gouda, Keiichi Matsuzaki, Haruo Tanaka, and Shuichi Hirono Satoshimura, John A. McCauley, Paul A. Sprengeler, George T. Furst, and Amos B. Smith, III , J. Am. Chem. Soc. 1996, 118(51), 13087-13088 .
Recently, we reported the isolation and planar structure of (-)-chloropeptin I (1), an unusual chlorinated hexapeptide produced by the soil actinomycete Streptomyces sp. WK-3419.1 Chloropeptin I strongly inhibits in vitro binding of the HIV-1 gp120 envelope glycoprotein to the CD4 protein (IC50 2.0 mM); in addition, 1 selectively inhibits HIV replication in peripheral human lymphocytes. 1 These findings suggest that 1 might be used in combination with reverse transcriptase (e.g., AZT, ddC, ddI, and d4T) and/or protease inhibitors to improve management of the disease. Herein, we describe the elucidation of the relative and absolute stereochemistry of chloropeptin I.

1995

Photochemistry of o-Vinylbenzaldehyde: Formation of a Ketene Methide Intermediate and Its Trapping with Secondary Amines (Scientific Paper, 7 December 1995)

S. V. Kessar,* A. K. S. Mankotia, J. C. Scaiano,* M. Barra,§ J. Gebicki,* and K. Huben, J. Am. Chem. Soc. 1996, 118(18), 4361-4365.
Irradiation of o-vinylbenzaldehyde (1) in the presence of primary and secondary amines results in N-H addition across the two chromophores of 1, to give o-ethylbenzamides 6. Photoreaction of deuterium-labeled aldehyde 15 with piperidine gave an amide (17) carrying a deuterium at the b-carbon of the ethyl side chain whereas use of N-deuteriopiperidine led to deuterium incorporation at the a-carbon (14). These results are explained on the basis of a 1,5 hydrogen shift in the excited state of 1 to give a ketene methide intermediate (7) which becomes trapped with amines. Upon 308 nm laser excitation of 1 in acetonitrile or benzene solution, a weak transient absorption having lmax at 380 nm was observed. Irradiation of 1 isolated in an argon matrix with 313 nm light also revealed formation of an intermediate with a UV absorption maximum around 380 nm. Its IR spectrum displayed characteristic ketene stretching vibrations at 2086 and 2098 cm-1, providing definitive support for the ketene methide structure 7.

Interesting molecules: polyhedral boranes (Scientific Paper, ID:2305, 1 Dec 1995)

Laboratory News, Dec 1995.
The 3-dimensional structure of a molecule is often critical to understanding and predicting its chemical and physical properties. Geometry can be even more important in predicting molecular properties when the molecule exists in a novel or non-standard shape, as is frequently the case for polyhedral boranes. The structure of a series of polyhedral boranes are calculated using the CAChe WorkSystem, and those compounds predicted to have unusual molecular and electronic structures are then synthesized. These are analyzed by NMR and X-ray diffraction and found to be in good agreement with the CAChe-predicted structures. These compounds may have potential as novel cancer therapies, and as catalysts for organic reactions.
[Not available from stock.]

Chromophore-Labeled Dendrons as Light Harvesting Antennae (Scientific Paper, 29 November 1995)

Gina M. Stewart and Marye Anne Fox, J. Am. Chem. Soc. 1996, 118(18), 4354-4360.
A novel series of polyether dendrimer segments (dendrons) end-capped with pyrenyl, naphthyl, or methyl groups has been prepared by a convergent growth method. Steady-state fluorescence measurements indicate the absence of intramolecular naphthalene excimer in the naphthyl-capped dendrons. However, in the pyrenyl-capped dendrons, excimer emission predominates. Fluorescence from both the naphthyl monomer and pyrenyl excimer are quenched when a suitable electron donor (e.g., a 3-[dimethylamino]phenoxy group) is covalently attached at the dendron focal point. No sensitized emission from the dendron backbone is observed in the chromophore-labeled dendrons, although the control methyl-capped dendron fluoresces weakly at 310 nm when excited at 284 nm. Absorption and fluorescence spectra, fluorescence quantum yields, and fluorescence lifetimes for the chromophore-labeled dendrons are reported.

Computer-Aided Dyestuff Design. (Scientific Paper, 1 October 1995)

Hinks, David et al., Supposed to be published in the Books of Papers for the American Association of Textile Chemists and Colorist Conference and Exhibition on October 7-10, 1995.

Organic Multilayer White Light Emitting Diodes (Scientific Paper, 28 September 1995)

Marko Strukelj, Rebecca H. Jordan, and Ananth Dodabalapur, J. Am. Chem. Soc. 1996, 118(5), 1213-1214.
Simple, low-power, electroluminescent (EL) devices based on thin films of organic materials are promising candidates for a host of applications, such as flat panel displays and backlights.1 The need for white light emitting diodes (LEDs) and backlights has spurred interest in the preparation of white light emitting devices so that red, green, and blue would be conveniently available from one device.2,3 The most stable LEDs use the efficient green emitter, tris(8-hydroxyquinoline)aluminum (AlQ), and a hole transporter such as N,N'-diphenyl-N,N'-bis(3-methylphenyl)-1,1'-biphenyl-4,4'-diamine (TPD).4 The green/red emission in such devices has been enhanced by incorporating lower energy dopants.4 However, increased blue output cannot readily be achieved in a similar manner. We report new bright white and mixed color displays that are stable and exhibit fairly good quantum efficiencies. This was achieved by modifying the double-layer TPD/AlQ device structure to include a new triaryl-substituted oxazole blue/green emitter layer and the red fluorescent dye DCM1 as a dopant in a second AlQ layer. The physics of our device operation is markedly different from that recently reported by Kido and co-workers. 5 The blue emission in our devices comes from a triaryloxazole instead of from the hole transporter, TPD. This difference not only provides another degree of freedom in terms of device construction, but, more importantly, it should also give an advantage in terms of device stability, since exciton formation and subsequent emission from TPD decreases device longevity.6

Catenane Formation from Two Molecular Rings through Very Rapid Slippage. A Möbius Strip Mechanism (Scientific Paper, 5 September 1995)

Makoto Fujita*, Fumiaki Ibukuro, Hiroko Seki, Osamu Kamo, Mamoru Imanari, and Katsuyuki Ogura, J. Am. Chem. Soc. 1996, 118(4), 899-900.
Catenane 1 exists in rapid equilibrium with monomer ring 2 (eq 1).1 Elucidation of the mechanism of the rapid interconversion is essential to precise design and construction of related self-assembling interlocked systems.2,3 A conventional explanation for the catenane formation involves dissociating a ring at a Pd-N linkage, threading another ring on the thread, and reconnecting the ends of the thread (Scheme 1a). However, the results of the present study negated this simple mechanism and strongly supported an alternative. Here we suggest that the rapid interconversion is explained in terms of ligand exchange between Pd-N bonds. 4 [Ref. 4] More strictly, our proposed pathway leading to the catenane involves twosequential ligand exchanges between two molecular rings concomitant with a twisting of the rings around each other (Scheme 1b).(18) Besides preferred electronic matching, a catenane arising from 4 and 5 is sterically matching. DH of the catenation was roughly estimated to be -105 kJ mol - 1 by an MM2 study, where MM2 parameters supplied by the CAChe system (Ver. 3.5, Sony/Tektronix Corp.) were used for the refinement of the molecular modeling (see Supporting Information).

Electronic Coupling in C-Clamp-Shaped Molecules: Solvent-Mediated Superexchange Pathways (Scientific Paper, 29 August 1995)

Krishna Kumar, Zhe Lin, David H. Waldeck, and Matthew B. Zimmt, J. Am. Chem. Soc. 1996, 118(1), 243-244.
Electron transfer (eT) rate constants are determined, in part, by the magnitude of donor (D)/acceptor (A) electronic coupling, |V|. When the D and A are separated beyond van der Waals contact, the intervening medium may mediate |V|. D/A coupling across rigid media, such as covalent spacers,1 proteins, 2 and frozen glasses,3 has been extensively investigated. The formation and recombination reactions of solvent-separated ion pairs have demonstrated that liquid solvents may also mediate |V|.4 The geometries at which the latter reactions occur are not well characterized. Herein, we report (1) electronic coupling mediated by fluid solvent in C-clamp-shaped D-S(pacer)-A molecules possessing well-defined D/A separations and orientations5 and (2) the dependence of |V| on solvent electronic structure.

Polyester weatherability: Coupling frontier molecular orbital calculations of oxidative stability with accelerated testing. (Scientific Paper, ID:2331, 1 Aug 1995)

Sullivan CJ & CF Cooper., J. Coating Tech. Aug 1995.
Inconsistent accelerated weathering tests for polyesters based on 2-methyl-1,3-propanediol (MPD) prompted a detailed analysis of the decomposition mechanisms of polyester coatings using a CAChe WorkSystem. Oxidative free radical reactions are a dominant factor in the polymer chain cleavage that causes "weathering." Frontier molecular orbital calculations confirmed the majority of accelerated weathering tests. Contrary to the implications of the Norrish degradation mechanisms, the beta-hydrogens on MPD make them no more susceptible to photo-degradation than the neopentyl diol based polyesters.
[Not available from stock.]

Complexes Containing cis- [MoV O2 ] + and cis-[MoV O(OH)]2+ Centers (Scientific Paper, 27 July 1995)

Zhiguang Xiao, Robert W. Gable, Anthony G. Wedd, and Charles G. Young, J. Am. Chem. Soc. 1996, 118(12), 2912-2921.
The paper reports the first isolation in substance of compounds containing novel cis-[Mo VO2] + and cis-[MoVO(OH)]2+ centers and the first crystallographic characterization of a cis-dioxo-Mo(V) species.

Calculation of the Electron Affinities of the Chromophores Involved in Photosynthesis (Scientific Paper, 26 June 1995)

Marshall G. Cory and Michael C. Zerner , J. Am. Chem. Soc. 1996, 118(17), 4148-4151.
The structures used in this work were obtained from the crystal coordinates of the R. Viridis RC available from the Brookhaven National Laboratory Protein Data Bank (PDB) which is the same data base as that used in ref 15. (The 1PRC structure was used.) The chromophores were extracted from the PDB file, and hydrogens were added, using a CAChe Tektronix work station. We left the phytyl side chains in place as these will help in modeling the environment, and they were not computationally too burdensome to include into the calculations.

Probing Polyolefin Stabilities by Semiempirical Methods. (Scientific Paper, 1 June 1995)

Chamot, Ernest, et al., Symposium on Industrial Applications of Quantum Chemistry, May 31-June 2, 1995.

Polyurethane Formulation by Computational Chemistry. (Scientific Paper, 27 April 1995)

Malwitz, Nelson, Published by Rappa Technology Ltd., Book of Papers from a two-day conference, 27-28 April, 1995.

Quantitative Structure-Toxicity Relationships for 80 Chlorinated Compounds Using Quantum Chemical Descriptors (Scientific Paper, 1 April 1995)

Sixt Stefan, Altschuh, Joachim, Brueggemann, Rainer, Chemosphere, in press (ca April 1995) .

Conformational Analysis of Asymmetric Reductions with Boranes Based on (+)-(-Pinene. 2: Acetophenone Reductions with B-alkyl-IpcBCl Reagents. Enantioselectivity, Absolute Configuration and Transition State (A semiempirical Study (Scientific Paper, 20 March 1995)

Rogic, Milorad M., Ramachandran, P. Veeraraghavan, Herman Zinnen, Leo Brown, Manli Zheng, MMRs Manuscripts, March 20, 1995.

Conformational Analysis and the Transition State in Asymmetric Reductions with Boranes Based on (+)-(-Pinene. 1:Benzaldehyde Reduction with Alpine Barane and other B-alkyl-9-borabicyclo[3.3.1]nonanes ( Asemiempirical Study (Scientific Paper, 14 March 1995)

Rogic, Milorad M., MMRs Manuscripts, March 14, 1995.

The preparation and characterization of AIPO-4 thin films via laser ablation of AIPO-4 - H-4. (Scientific Paper, 10 January 1995)

Balkus, K.J., Laura J. Sottile, Scott J. Riley, Bruce E. Gnade, Accepted January 10, 1995 for publication in Thin Solid Films, No. 260, pp. 4-9.

A Model Compound of Novel Cofactor Tryptophan Tryptophylquinone of Bacterial Methylamine Dehydro-genases. Synthesis and Physicochemical Properties (Scientific Paper, 1995)

Itoh, Shinobu, Masaki Ogino, Shigenobu Haranou, Tadashi Terasaka, Takeya Ando, Mitsuo Komatsu, Yoshiki Ohshiro, Shunichi Fukuzumi, Kenji Kano, Kazuyoshi Takagi, and Tokuji Iked, , J. Am. Chem. Soc., 1995, 117, 1485-1493.

An Undergraduate Organic Synthesis, Spectroscopy, and Molecular Modeling Project (Scientific Paper, 1995)

Lee, Moses, Garbiras, Bonnie, and Preti, Christopher, Journal of Chemical Education, April 1995, Vol. 72, No. 4, pp. 378-380.

Experimental and Theoretical Analysis of the Effects of Strain Diminution on the Stereoselectivity of Dienophilic Capture by p-Facially Nonequivalent Homologues of Isodicyclopentadiene (Scientific Paper, 1995)

Hickey, Eugene R., Leo A. Paquette, , J. Am. Chem. Soc. 1995, 117, 163-176.

Dematalation of Organomanganese Complexes. The First Example of a High Spin Mn(I) Species. (Scientific Paper, 1995)

DeShong, P. et al., revised manuscript submitted to J. Am. Chem. Soc.

Examining Host-Guest Interactions with an Integrated Spreadsheet/Molecular-Modeling Program (Scientific Paper, 1995)

Hanks, T. W., Hallford, R., Wright, G., Journal of Chemical Education, April 1995, Vol. 72, No. 4, pp. 329-332.

Formation of Olefins Upon Oxidation of Molybdenum Alkyl Carbydes. Organic Radical Reactivity in an Organometalic Radical Cation. (Scientific Paper, 1995)

Schoch, Thomas K., S.D. Orth., M.C. Zerner, K.A. Jorgensen, L. McElwee-White, Journal of the American Chemical Society, Vol. 117, No. 24, 1995, pp. 6475-6482.

Guest-Induced Organization of a Three- Dimensional Palladium(II) Cagelike Complex. A Prototype for Induced-Fit Molecular Recognition (Scientific Paper, 1995)

Fujita, Makoto, Satoshi Nagao, Katsuyuki Ogura, J. Am. Chem. Soc. 1995, 117, 1649-1650.

Hyperactive Molecules and the World-Wide-Web information System. (Scientific Paper, 1995)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, 1995, pp. 7-11.

Induced Internal Electron Transfer Chemistry in Rhenium Sulfide Systems. (Scientific Paper, 1995)

Murray, Henry H., Liwen Wei, Suzanne Sherman, Mark Greaney, Kenneth Ericksen, Barbara Carstensen, Thomas Halbert, Edward Steifel, Inorganic Chemistry, Vol. 34, 1995, pp. 841-853.

Intrazeolite organometallics Pentamethylcyclopentadienyl rhodium complexes. (Scientific Paper, 1995)

Balkus, K.J., Krystyna Nowinska, Microporous Materials, No. 3, 1995, pp. 665-686.

A Single Amino Acid Residue Can Determine the Ligand Specificity of E-selectin. (Scientific Paper, 1995)

Kogan, Timothy P., B. Mitch Revelle, S. Tapp, D. Scott, P.J. Beck, The Journal of Biological Chemistry, Vol. 270, No. 23, 1995, pp. 14047-14055.

Ligand Substitution at 19-Electron Centers and the Idenyl Effect in Organometallic Radicals. Electrocatalytic CO substitution in (Cyclopentadienyl)Fe(CO)3+ and (Indenyl)Fe(CO)3+ (Scientific Paper, 1995)

Pevear, Karen A., Mark M. Banaszak Holl, Gene B. Carpenter, Anne L. Rieger, Phillip H. Rieger, Dwight A. Sweigart, Organometallics, Vol. 14, 1995, pp. 512-523.

Molecular Design of a Chiral Lewis Acid for the Asymmetric Claisen Rearrangement (Scientific Paper, 1995)

Maruoka, Keiji, Susumu Saito and Hisashi Yamamoto, J. Am. Chem. Soc. 1995, 117(3), 1165-1166.

Molecular Modelings and Molecular Cross-Sectional Areas: A Comparison with Molecules Adsorbed on Solid Surfaces. (Scientific Paper, 1995)

Mebane, Robert C., Mary J. Gray, et al., J. of Colloid and Interface Science, Vol. 170, 1995, pp. 98-101.

Molecular Orbital Models of Silica Rings and Their Vibrational Specta. (Scientific Paper, 1995)

West, Jon K. and Larry L. Hench, J. of American Ceramic Soc., Vol. 78, No. 4, 1995, pp. 1093-1096.

Molecular Orbital Models of Silica. (Scientific Paper, 1995)

West, Jon K. and Larry L. Hench, Annu. Rev. Mater. Sci., Vol. 25, 1995, pp. 37-68.

N -Pyrrolyl Phosphines: An Unexploited Class of Phosphine Ligands with Exceptional p-Acceptor Character (Scientific Paper, 1995)

Moloy, Kenneth G. and Jeffrey L. Petersen, J. Am. Chem. Soc. 1995, 117, 7696-7710.

Photocyclization of 2,4,6,2',4',6' Hexaalkylbenzils (Scientific Paper, 1995)

Wegner, Peter J.,* Bong-Ser Park, Martin Sobczak, Joseph Frey, and Zvi Rappoport, J. Am. Chem. Soc. 1995, 117, 7619-7629.

Phytoalexin-like Activity of Abietic Acid and Its Derivatives. (Scientific Paper, 1995)

Spressard, Gary O., et al., Journal of Agricultrual and Food Chemistry, Vol. 43, No. 6, 1995, pp. 1690-1694.

Polymerization of a-Olefins and Butadiene and Catalytic Cyclotrimerization of 1-Alkynes by a New Class of Group IV Catalysts (Scientific Paper, 1995)

van der Linden, Arjan, Colin J. Schaverien, Nico Meijboom, Christian Ganter, and A. Guy Orpen, J. Am. Chem. Soc. 1995, 117, 3008-3021.

Polyurethane Reactions According to Computational Chemistry (Scientific Paper, 1995)

Malwitz, Nelson, Cellular Polymers III, 1995.

QSPR and GCA Models for Predicting the Normal Boiling Points of Fluorocarbons. (Scientific Paper, 1995)

Le, Thao D. and Jeffry G. Weers, The Journal of Physical Chemistry, Vol. 99, No. 17, 1995, pp. 6739-6747.

Reaction Kinetic Modeling from PM3 Transition State Calculations (Scientific Paper, 1995)

Malwitz, Nelson, The Journal of Physical Chemistry, 1995, 99.

Reaction of the Coordinatively Unsaturated Methylene Complex Ir=CH2[N(SiMe2CH2PPh2 )2] with Olefins: Stereoselective Formation of Allyl Hydride Derivatives (Scientific Paper, 1995)

Fryzuk, Michael D., Xiaoliang Gao, and Steven J. Rettig, J. Am. Chem. Soc. 1995, 117, 3106-3117.

Ruthenium-Catalyzed Synthesis of Butenolides and Pentenolides via Contra-Electronic a-Alkylation of Hydroxyalkynoates (Scientific Paper, 1995)

Trost, Barry M., Thomas J. J. Müller, and Jose Martinez, J. Am. Chem. Soc. 1995, 117, 1888-1899.

Synthesis of the South Hexacyclic Steroid Unit of Cephalostatin 7. (Scientific Paper, 1995)

Jeong, Jae Uk and P.L. Fuchs, Tetrahedron Letters, Vol. 36, No. 14, 1995, pp. 2431-2434.

Spiroketal Equilibration: Interconversion of 1,6-Dioxaspiro[4.4]nonanes and 1,6-Dioxaspiro[4.5]decanes. Implications for the Synthesis of Cephalostatin 7. (Scientific Paper, 1995)

Jeong, Jae Uk and P.L. Fuchs, Tetrahedron Letters, Vol. 35, No. 30, 1995, pp. 5385-5388.

Facile Synthesis and Solid-State Structure of a Benzylic Amide [2]Catanane. (Scientific Paper, 1995)

Johnston, Andrew G., David A. Leigh, Robin J. Pritchard and Michael D.Deegan, Angewandte Chemie International Ed. English, Vol. 34, No. 11, 1995, S.1209-1216.

Semi-empirical Molecular Orbital Studies of Monofluirination reactions: Reaction of Hydrofluorocarbons Over Cobalt Trifluoride (Scientific Paper, 1995)

Kurosawa, Shigeru, Sekiya, Akira, Shibakami, Motonari, Tamura, Masanori, Arimura, Takashi, , Journal of Fluorine Chemistry, 70, 1995, pp. 49-52.

Utilization of Tetrabutylammonium Triphenylsilyldifluoride (TBAT) as a Fluoride Source for Nucleophilic Fluorination. (Scientific Paper, 1995)

DeShong, P. et al., J. Am. Chem. Soc., 117, 1995, 5166.

Electronic Structure of Triplet States of Zinc(II) Tetraphenylporphyns. (Scientific Paper, 1995)

De Paula, Julio C., Walters, Valerie A., et al., The Journal of Physical Chemistry, Vol. 99, No. 4, 1995 , pp. 1166-1171.

Use the CAChe Modeling System in Undergraduate Education. (Scientific Paper, 1995)

DeShong, P. et al., revised manuscript submitted to J. Chem. Educ.

1994

Polyurethane Formulation by Computational Chemistry. (Scientific Paper, 1 September 1994)

Malwitz, Nelson, Frisch, K.C., Eldred, E.W., 25th Anniversary Symposium of the Polymer Institute, September, 1994.

Selecting desktop molecular modeling software. (Reviews/Editorial, ID:2115, 1 Jul 1994)

Haggard L. , Sci Comp & Auto, July 1994.
[Not available from stock.]

Synthesis of aluminium phosphate molecular sieves using cobalticinium hydroxide. (Scientific Paper, 1 July 1994)

Balkus, K.J., et al., Accepted July 7, 1994 for publication in Microporous Materials, No. 3, 1995 pp. 489-495.

Synthesis, Isolation and Equilibration of 1,9- and 7,8-C70H2 (Scientific Paper, 15 April 1994)

Henderson, Craig C., Rohlfing, Celeste McMichael, Gillen, Kenneth T., and Cahill, Paul A., Science, 15 April 1994, Vol. 264, pp. 397-399.

Synthetic Control of Solid/Solid Interfaces: Analysis of Three New Silicon/Silicon Oxide Interfaces by Soft X-Ray Photoemission. (Scientific Paper, 1994)

Lee, Sunghee, Sanjeev Makan, Mark M. Banaszak Holl, F. Read McFeely, J. Am. Chem. Soc., Vol. 116, 1994, 11819.

Stucture, Reactivity, and an EHMO Analysis of a Metal-Stabilized Dicarbenium Ion, [Cp2Mo2(CO)4(CH2CCCH2)](BF4)2. (Scientific Paper, 1994)

McClain, Mark D., M.S. Hay, M.D. Curtis, J.W. Kampf, Organometallics, Vol 13, No. 11, 1994, pp. 4377-4386.

C60-Azacrown Ethers: the First Monoaminated Fullerene Derivatives (Scientific Paper, 1994)

Davey, Simon N., Leigh, David A., Moody, Andrew E., Tetler, Lee W., Wade, Frances A., J. Chem. Soc. Chem. Commun., 1994.

C60H4: Kinetics and Thermodynamics of Multiple Addition to C60 (Scientific Paper, 1994)

Henderson, Craig C., Rohlfing, Celeste McMichael, Gillen, Kenneth T., and Cahill, Paul A., Angewandte Chemie Int. Ed. Engl., Vol. 33, No. 7, 1994, pp. 786-788.

Computational Chemistry: Techniques and Applications. (Scientific Paper, 1994)

Polik, William F. and William S. Mungall, Published by Department of Chemistry - Hope College, 1994.

An SCF-MO Study of the Dimerisation Reaction of Hemifullerene (C30H12) to the Potential Fullerene Precursor C60H24. (Scientific Paper, 1994)

Rzepa, Henry S. et al., J. Chem. Soc., Chem. Communication 2, 1994, pp. 1567-1568.

Calculations of Henry's Law Constants for Adsorption of Aromatic Hydrocarbons on a Graphitic Carbon Surface. (Scientific Paper, 1994)

Rybolt, Thomas R. and C.L. McConnell, J. of Tennesee Academy of Science, Vol. 69, No. 1, 1994, pp. 1-6.

Inorganic pathways for biosenthesis: A molecular orbital modeling approach. (Scientific Paper, 1994)

West, Jon K. and Larry L. Hench, J. Vac. Sci. Technology A Vol. 12, No. 5, 1994, pp. 2962-2965.

A Crystallographic, AM1 and PM3 SCF-MO Investigation of strong OH n-Alkene and Alkyne Hydrogen Bonding Interactions. (Scientific Paper, 1994)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, 1994, pp. 703-707.

Isomerism of Cephalosporin esters; Theoretical and Practical Aspects (Scientific Paper, 1994)

Pop, Emil, Brewster, Marcus, E., Dinculescu, Antoinie, Huang, Ming-Ju, Bodor, Nicholas, Heterocycles, Vol. 37, No. 1, 1994.

Ligand Substitution at 19-Electron Organometallic Centers. Electrocatalytic CO substitution reactions of (methylpentadienyl)Mn(CO)2NO+ and (indenyl)Mn(CO)2NO+ . (Scientific Paper, 1994)

Huang, Ying, Karen A. Pevear, Mark M. Banaszak Holl, Dwight A. Sweigart, Y.K. Chung, Inorganic Chimica Acta., 226, 1994, 53.

Organometallic Oxides: Preparation and Properties of the Clusters (n-C5Me5)4Mo5O11 and {[(n-C5Me5)Mo]3(n-OH)n(n-O)6-n}C12. (Scientific Paper, 1994)

Bottomley, Frank et al., J. Am. Chem. Soc., 116, 1994, pp. 7989-7995.

Potential Photoaffinity Labels for Tubulin. Synthesis and Evaluation of Diazocyclohexadienone and Azide Analogs of Colchicine, Combretastatin, and 3,4,5-Trimethoxybiphenyl. (Scientific Paper, 1994)

Sabat, Michael et al., J. Org. Chem., 59, 1994, pp. 4285-4296.

Theoretical Investigation of Reaction Pathways of 3-Methyloxadiazolinium Ion and 1,2,3-Oxadiazioline: Correlation with Experimental Findings. (Scientific Paper, 1994)

Schmiedekamp, Ann M. et al., J. Org. Chem., 59, 1994, pp. 3301-3306.

Drug Discrimination and Receptor Binding of N-Isopropyl Laysergamide Derivatives. (Scientific Paper, 1994)

Huang, X., D. Marano-Lewicka, R.C. Pfaff, D.E. Nichols, Pharmacology Biochemistry and Behavior, Vol. 47, No. 3, 1994, pp. 667-673.

Computational Chemical Analysis of the Retention of Saccharides on Amino Phase (Scientific Paper, 1994)

Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia, Journal of Liquid Chromatography, Vol. 17, No. 1, 1994, pp. 241-248.

Rotational barriers in phenol and sterically congested phenol derivatives, an AM1 study (Scientific Paper, 1994)

Brewster, Marcus E., Pop, Emil, Huang, Ming-Ju, Bodor, Nicholas, Journal of Molecular Structure (Theochem), 303 (1994) 25-38.

Selective n-Facial Binging of Metal Cations to Triindenotriphenylene as a Possible Catalytic Route to C60 Precursors: a MNDO, PM3 and ab initio SCF-MO Study. (Scientific Paper, 1994)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, Issue 3, 1994, pp.

Silicia fracture - Part I. A ring contraction model. (Scientific Paper, 1994)

West, Jon K. and Larry L. Hench, Journal of Materials Science, Vol., 29, 1994, pp. 3601-3606.

Silicia fracture - Part II. A ring opening model via hydrolysis. (Scientific Paper, 1994)

West, Jon K. and Larry L. Hench, Journal of Materials Science, Vol. 29, 1994, pp. 5808-5816.

Theoretical Study of the Solvatochromic Propertiesof Rhodamines using the AM1 and PM3/COSMO Solvation Model. (Scientific Paper, 1994)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, Issue 7, 1994, pp. 1397-1398.

Stereoelectronic Influence of Fluorine in Enzyme Resolutions of alpha-Fluoroesters. (Scientific Paper, 1994)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, Issue 1, 1994, pp. 3-4.

Stereoselectivity in Intramolecular Diene Cyclozirconation: A Combined Experimental and Theoretical Approach. (Scientific Paper, 1994)

Taber, Douglas F., J.P. Louey, Y. Wang, W.A. Nugent, D.A. Dixon, R.L. Harlow, J. of the American Chemical Society, Vol. 116, No. 21, 1994, pp. 9457-9463.

Soft Drugs. 17: Quantitative Structure-Activity Relationships of Soft Anticholinergics Based on Methatropine and Methscopolamine (Scientific Paper, 1994)

Bodor, Nicholas, Kumar, Gondi, Huang, Ming-Ju, Hammer, Richard, Journal of Pharmaceutical Sciences, Vol. 83, No.1, January 1994.

Crystallographic and PM3-COSMO SCF-MO Study of the Structure and Properties of Aryloxy- or Arylthio-thiazinones. (Scientific Paper, 1994)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, 1994, pp. 185-188.

The Chemiscal Sample: A Fundamental Object for Molecular Modeling (Scientific Paper, 1994)

Purvis, George D. III, Journal of Chemical Information and Computer Sciences, 1994, 34.

1993

Faujasite zeolites modified with iron perfluorophthalocyanines: synthesis and characterization. (Scientific Paper, 1 September 1993)

Gabrielov, A.G., K.J. Balkus, Jr., S.L. Bell, F. Bedioui, J. Devynck, Accepted August 22, 1993 for publication in Microporous Materials, No. 2, 1994, pp.119-226.

Multi-layer Conducting Polymer Gas Sensor Arrays for Olfactory Sensing. (Scientific Paper, 1 April 1993)

Slater, Jonathan M. and J. Paynter and E.J. Watt. , Analyst, Vol. 118, April 1993, pp. 379-384.

An Inorganic Double Helix: Hydrothermal Synthesis, Structure, and Magnetism of Chiral [(CH3)2NH2]K4[V10O10(H2O)2(OH)4(PO4)7]*4H2O. (Scientific Paper, 12 March 1993)

Soghomonian, Victoria, et al. , Science, Vol. 259, March 12, 1993, pp. 1596-1599, Cover.

A theoretical study of prednisolone, 6(-fluoroprednisolone, 9(-fluoroprednisolone, 6(,9(-difluoroprednisolone and related compounds (Scientific Paper, 1993)

Bodor, Nicholas, Huang, Ming-Ju, Kaminski, J.J., Journal of Molecular Structure (Theochem), 279 (1993) 59-69.

Analysis of Chemically Bonded Silica Gel by Computational Chemistry (Scientific Paper, 1993)

Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia, Journal of Liquid Chromatography, Vol. 16, No. 1., 1993, pp. 109-114.

C60H2:Synthesis fo the Simplest C60 Hydrocarbon Derivative (Scientific Paper, 1993)

Henderson, Craig C., Cahill, Paul A., Science, 26 March 1993, Vol. 259, pp.1885-1887.

Electronic and Steric control in Carbon-Hydrogen Insertion Reactions of Diazoacetoacetates Catalyzed by Dirhodium(II) Carboxylates and Carboxamides (Scientific Paper, 1993)

Doyle, Michael P., Westrum, Larry J., Wolthuis, Wendelmoed N.E., See, Marjorie M., Boone, William P., Bagheri, Vahid, Pearson, Matthew M., J. Am. Chem. Soc., 115, 1993, pp. 958-964.

Probing the Chemistry of Organomanganese Complexes. A Kinetic Study of the Role Coordinate Bonds in a Demetalation Reaction. (Scientific Paper, 1993)

DeShong, P. et al., Tetrahedron, 1993, 5673.

Chiral Recognition by Chromatography and Computational Chemistry (Scientific Paper, 1993)

Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia, Journal of Liquid Chromatography, Vol. 16, No. 4, 1993, pp. 801-808.

Interesting Contrasts in Electrocyclic Reactions for Thieno[3,2-b]- and-[3,2-b]pyrans with Chromenes. (Scientific Paper, 1993)

Turchi, Ignatius J. et al., J. Org. Chem., 58, 1993, pp. 4629-4633.

Dihydropyridine Isomerism in the Chemical Delivery System Series (Scientific Paper, 1993)

Pop, Emil, Brewster, Marcus, E., Huang, Ming-Ju, Bodor, Nicholas, CROATICA CHEMICA ACTA, CCACAA 66 (3-4) 531-537 (1993).

Dirhodium (II) Tetrakis (carboxamidates) with Chiral Ligands. Structure and Selectivity in Catallytic Metal-Carbene Transformations. (Scientific Paper, 1993)

Doyle, Michael P., Westrum, Larry J., Wolthuis, Wendelmoed N.E., See, Marjorie M., Boone, William P., Bagheri, Vahid, Pearson, Matthew M., Journal of the American Chemical Society, Vol. 115, No. 22, 1993, pp. 9968-9978.

Dithionite reduction of pyridinium salts: an AM1 study (Scientific Paper, 1993)

Pop, Emil, Brewster, Marcus, E., Huang, Ming-Ju, Bodor, Nicholas, Journal of Molecular Structure (Theochem), 283 (1993) 27-32.

An MCSF Study of the Effect of Substituents and Solvent on the [2+2]Cycloaddition of tert-Butycyanoketene to Phenylethene. (Scientific Paper, 1993)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, 1993, pp. 1499-1502.

End-on Versus Side-On Bonding of Dinitrogen to Dinuclear Early Transition-Metal Complexes (Scientific Paper, 1993)

Fryzuk, Michael D., Haddad, T.S., Mylvaganam, Murugesapillai, McConville, David H., Rettig, Steven J., J. Am. Chem. Soc., 115, 1993, pp. 2782-2792.

Enthalpy and Boiling Points in Capillary Column Gas Chromatography (Scientific Paper, 1993)

Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia, Analytical Sciences, February 1993, Vol. 9, pp. 43-46.

Glycosylmanganese Complexes and Anomeric Anomalies. The Next Generation? (Scientific Paper, 1993)

DeShong, P. et al., in "The Anomeric Effect and Associated Stereoelectronic Effects", Thatcher, G., Ed., American Chemical Society: Washington D.C., ACS Series 539, 1993, pp. 227-238.

Hydroxyl Stretching in Substituted Phenols: an AM1 Study (Scientific Paper, 1993)

Brewster, Marcus E., Huang, Ming-Ju, Pop, Emil, Bodor, Nicholas, International Journal of Quantum Chemistry, Quantum Biology Symposium 20, 7-15 (1993).

Ligand Effects on Dirhodium(II) Carbene Reactivities. Highly Effective Switching between Competitive Carbenoid Transformations. (Scientific Paper, 1993)

Padwa, Albert, D. Austin, A. Price, M. Semones, M. Doyle, M. Protopopova,W. Wichester, A. Tran, Journal of the American Chemical Society, Vol. 115. Mp; 19. 1993, pp. 8669-8680.

Normal Modes of 4-aminobenzonitrile (4-ABN). A comparison of PM3 calculations with experimental jet-cooled spectroscopy. (Scientific Paper, 1993)

Haiping, Yu, E. Joslin, S.M. Zain, H. Rzepa and D. Phillips, Chemical Physics, Vol. 178, 1993, pp. 483-491.

QSRR in Liquid Chromatography Aided by Computational Chemistry (Scientific Paper, 1993)

Hanai, Toshihiko, Hatano, Hiroyuki, Nimura, Noriyuki, Kinoshita, Toshia, Journal of Liquid Chromatography, Vol. 16, No. 7, 1993, pp. 1453-1462.

Reaction of Me3Ga and Me3Al with the Tertiary-Tetraaza Analog of Adamantane, Hexamethylenetetramine (N4-Ada). Syntheses and Molecular Structures of [(Me3M)n * N4-Ada] (n=1-4, M=Ga or Al). (Scientific Paper, 1993)

Hill, Jameica B., et al. , Journal of Organometallic Chemistry, Vol. 445, 1993, pp. 11-18.

Mechanism and Stereochemical Implications of the Reaction of Oxazolium-5-Oxide with 1,2-Dicyanocyclobutene. An AM1 Study. (Scientific Paper, 1993)

Turchi, Ignatius J. and Cynthia A. Maryanoff, Heterocycles, Vol. 35 No. 2, 1993, pp. 649-657.

Improved Protocols for the Selective Deprotection of Trialkylsilyl Ethers Using Fluorosilicic Acid. (Scientific Paper, 1993)

DeShong, P. et al., J. Org. Chem., 58, 1993, 5130.

Study of Chemobiolobical Reactions. 1. Selectivity of Aromatic Amino Compounds and Saccharids in Glycosylation Reactions (Scientific Paper, 1993)

Kinoshita, Toshia, Miyayama, Miyoko, Kyodo, Yukiko, Kamitani, Yochie, Miyamasu, Misato, Nimura, Noriyuki, Hanai, Toshihiko, , Biomedical Chromatography, Vol. 7, 1993, 64-67.

A Palladium-Catalyzed Approach to the Synthesis of Pseudomonic Acid A. (Scientific Paper, 1993)

DeShong, P. et al., submitted to Tetrahedron Lett.

Synthesis of Tetramic Acid Antibiotics. (Scientific Paper, 1993)

DeShong, P. et al., in Studies in Natural Product Chemistry, Atta-Ur-Amman, Ed., Vol. 14, Elsevier: Amsterdam, 1993, pp. 97-142.

Theoretical Calculations of Benzoquinone Redox Potentials using the COSMO Continuum Solvation Model. (Scientific Paper, 1993)

Rzepa, Henry S. and G.A. Suner, J. Chem. Soc., Chemical Communications, Issue 23, 1993, pp.1743-1774.

Total Synthesis of Grahamimycin A1. (Scientific Paper, 1993)

Ohta, Kazuo, Miyagawa, Osamu, Tsutsui, Hironori, Mitsunobu, Oyo, Bull. Chem. Soc. Jpn., Vol. 66, 1993, pp. 523-535.

Electronic Effects in n -Facially Stereoselective Epoxidation of Phenyltrifluoromethylpropenol. (Scientific Paper, 1993)

Rzepa, Henry S. et al., J. Chem. Soc., Chemical Communications, Issue 17, 1993, pp. 1337-1340.

1992

An AM1 Molecular Orbital Study of Alpha-D-Glucopyranose and ß-Maltose: Evaluation and Implications. (Scientific Paper, 3 November 1992)

Brewster, Marcus E., et al., Accepted November 3, 1992 for publication in Carbohydrate Research as a full paper.

A Comparison Between the CAChe and ChemX Molecular Modeling Systems in a Teaching Environment. (Scientific Paper, 1 July 1992)

Millikan, Roger C., Paper (not published). Chemistry Department, University of California, Santa Barbara, CA, July 1992.

Modeling Acid Sites in MFI Zeolites with Realistic Geometric Constraints. (Scientific Paper, 5 May 1992)

Chamot, Ernest, et al., Symposium on Molecular Modeling of Petroleum Processes and Catalysis, April 5-10, 1992.

Optimitzed structures and relative stabilities of the isomers of (CO2)2n+1 (1<n<6) from AM1 calculations (Scientific Paper, 1 May 1992)

Bodor, Nicholas, Huang, Ming-Ju, Chemical Physics Letters, Volume 192, number 4, 8 May 1992.

Structural studies of bitetrahedryl molecule C8H6, coupled tricyclo [3.1.0.0]hexyl molecule C12H14, and coupled bicyclo[1.1.0]butane derivatives (Scientific Paper, 28 February 1992)

Huang, Ming-Ju, Bodor, Nicholas, Chemical Physics Letters, Volume 190, number 1,2, 28 February 1992.

Aryl Group n -Facial Electrostatic Asymmetry as a Contributing Factor to Chiral Resolution on beta-Cyclodextrin HPLC Phases. (Scientific Paper, 1992)

Rzepa, Henry S. et al., J. Chem. Soc., Chemical Communications, Issue 16, 1992, pp. 1122-1124.

Electrostatic vs. Orbital Control in n-Facial Diasteroselection: A PM3 SCF-MO Study of Electrophilic Reactivity in 7-Methylenenorbornanes. (Scientific Paper, 1992)

Rzepa, Henry S. et al., Chem. Soc., Chemical Communications, Issue 14, 1992, pp. 998-1000.

Gas-Phased Dissociation Mechanisms of Dilithiated Disaccharides: Tandem Mass Spectrometry and Semiempirical Calculations. (Scientific Paper, 1992)

Staempfli, Andreas and Zhongrui Zhou and July A. Leary., J. Org. Chem., Vol. 57, 1992, pp. 3590-3594.

A Theoretical Study of the Hydrolysis of Some Sterically Hindered Phenolic Esters. (Scientific Paper, 1992)

Pop, Emil, et al. , International Journal of Quantum Chemistry: Quantum Biology Symposium 19, 1992, pp. 77-85.

Intermolecular Interactions of Methyl Acetate, ß-Propiolactone, Ethyl Acetate, and gamma-butyrolactone: an AM1 Semiempirical study (Scientific Paper, 1992)

Bodor, Nicholas, Huang, Ming-Ju, InternationalJournal of Quantum Chemistry, Vol. 44, 81-89 (1992).

Organic Salts of L-Tartaric Acid: Materials for Second Harmonic Generation with a Crystal Structure Governed by an Anionic Hydrogen-Bonded Network. (Scientific Paper, 1992)

Aakeröy, Christer B. and Peter B. Hitchcock and Kenneth R. Seddon., J. Chem. Soc., Chem. Commun., 1992, pp. 553-555.

Origins of the Regioselectivity of Cyclopropylcarbonyl Ring Opening Reactions in Bicyclo [n.1.0] Systems. (Scientific Paper, 1992)

Rzepa, Henry S. et al., J. Chem. Soc., Chemical Communications, Issue 13, 1992, pp. 942-944.

On the Reactivity of CFnH3-nCHX(n=0,1,2, and 3, and X=H or Halogen atom) (Scientific Paper, 1992)

Bodor, Nicholas, Huang, Ming-Ju, Tetrahedron, Vol. 48, pp. 5823-5830, 1992.

Reactivity of biologically important reduced pyridines. Part 9. Effect of substitution on rotational energetics in 1-phenyl-1,4-dihydropyridine, the 1-phenylpyridinium cation and related systems (Scientific Paper, 1992)

Brewster, Marcus E., Huang, Ming-Ju, Bodor, Nicholas, Journal of Molecular Structure (Theochem), 257 (1992) 49-56.

A Molecular Orbital and S-Crystallographic Study of the Structure and n-Facial Regioselectivity of 9-Chloro-1,4,5,8-tetrahydro-4a, 8a-methanonaphthalene. (Scientific Paper, 1992)

Rzepa, Henry S. et al., J. Chem. Soc., Perkin Transaction 2, Issue 4, 1992, pp. 447-448.

A Molecular Orbital and Crystallographic Study of the Structure and pi-Facial Regioselectivity of 9-Chloro-1,4,5,8-tetrahydro-4a,8a-Methanonaphthalene, (Scientific Paper, 1992)

Halton, Brian and Roland Boese and Henry S. Rzepa, J. Chem. Soc. Perkin Trans. 2, 1992, pp. 447-448.

An Unusual Example of Stereoelectronic Control in the Ring Opening 3,3-Disubstituted 1,2-Dichlorocyclopropenes. (Scientific Paper, 1992)

Rzepa, Henry S. et al., J. Chem. Soc., Chemical Communications, Issue 18, 1992, pp. 1323-1325.

Stereoselective LSD-like Activity in d-Lysergic Acid Amides of (R)- and (S)-2-Aminobutane. (Scientific Paper, 1992)

Oberlender, Robert, et al., Journal of Medicinal Chemistry, Vol. 35, No. 2, January 24, 1992, pp. 203-211.

Styrene and Butyl Cyanoketene (Scientific Paper, 1992)

Rzepa, Henry S. and William A. Wylie, International J. Quant. Chem., 1992 in press.

Sugar Nucleotide recycling (Scientific Paper, 1992)

Wong, Chi-Huey, et al, , J. Am. Chemical Society, 114, 9283 (1992).

An SCF-MO Study of the Transition State for Cycloaddition between Styrene and Butyl Cyanoketene (Scientific Paper, 1992)

Rzepa, Henry S. and William A. Wylie, Int. J. Quant. Chem., 1992, in press.

An AM1 and PM3 Molecular Orbital Study of the Pericyclic Reactivity of Aryl Carbondiimides. (Scientific Paper, 1992)

Rzepa, Henry S. et al., Tetrahedron, Vol. 48, 1992, No. 36, pp. 7425-7434.

1991

The Nature of Intramolecular Hydrogen-Bonded and Non-Hydrogen-Bonded Conformations of Simple Di- and Triamides. (Scientific Paper, 20 November 1991)

Novoa, Juan J. and Myung-Hwan Whangbo, Journal of the American Chemical Society, Vol. 113, No. 24, November 20, 1991.

Electrophilic Substitution in the Benzofuran Series: A Theoretical (AM1) Study. (Scientific Paper, 1991)

Pop, Emil, et al. , International Journal of Quantum Chemistry: Quantum Chemistry Symposium 25, 1991, pp. 325-333.

Linkage Position Determination in Lithium-Cationized Disaccharides: Tandem Mass Spectrometry and Semiempirical Calculations. (Scientific Paper, 1991)

Hofmeister, Gretchen E. and Zhongrui Zhou and Julie A. Leary, Journal of the American Chemical Society, Vol. 113, 1991, pp. 5964-5970.

Predicting Partition Coefficents for Isomeric Diastereoisomers of Some Tripeptide Analogs (Scientific Paper, 1991)

Bodor, Nicholas, Huang, Ming-Ju, Journal of Computational Chemistry, Vol. 12, No. 10, 1182-1186, (1991).

Reactions of Methylene with Hexamethyl (Dewar benzene). (Scientific Paper, 1991)

Reilly, Sean D., Carl C. Wamser, J. Organic Chemistry, Vol. 56, No. 17, 1991, pp. 5232-5234.

Reactivity of Biologically Important Reduced Pyridines. VIII. A Semiempirical (AM1) Study of the Oxidation of 3-Substituted-1-Methyl-1,4-Dihydropyridines. (Scientific Paper, 1991)

Brewster, Marcus E., et al., Journal of Computational Chemistry, Vol. 12, No. 10, 1991, pp. 1278-1282.

Selective Deprotection of Trialkylsilyl Esthers Using Fluorosilicic Acid. (Scientific Paper, 1991)

DeShong, P. et al., J. Org. Chem., 56, 1991, 2492.

Computational Studies of the Structures and Properties of Antimalarial Compounds Based on the 1,2,4-Trioxane Ring Structure. In Artemisinin-like Molecules. (Scientific Paper, 1991)

Colin, Thomas, Gerad Bernardinelli, Charles W. Jefford, Djordje Maric and Jacques Weber, International Journal of Quantum Chemistry, Vol. 21, 1991, pp. 117-131.

Application of Semiempirical Molecular Orbital Techniques to the Study of Peroxidase-Mediated Oxidation of Phenols, Anilines, Sulfides and Thiobenzamides. (Scientific Paper, 1991)

Brewster, Marcus E., et al., Tetrahedron, Vol. 47, No. 36, 1991, pp. 7525-7536.

An AM1 and PM3 Molecular Orbital and Self-Consistent Reaction-Field Study of the Aqueous Solvation of Glycine, Alanine and Proline in their Neutral and Zwitterionic Forms. (Scientific Paper, 1991)

Rzepa, Henry S. and Man Yin Yi, J. Chem. Soc., Perkin Trans., Issue 2, 1991, pp. 531-537.

A Novel Method for the Synthesis of Spiroketal Systems. Synthesis of the Pheromones of the Common Wasp and the Olive Fruit Fly. (Scientific Paper, 1991)

DeShong, P. et al., J. Org. Chem., Vol. 56, 1991, 3207.

Theoretical Studies of Some New Anti-Malarial Drugs. (Scientific Paper, 1991)

Colin, Thomas, Marshall Cory and Michael Zerner, International Journal of Quantum Chemistry, 18, 1991, pp. 231-245.

Theoretical Studies of Some New Anti-Malarial Drugs. (Scientific Paper, 1991)

Thomson, Colin and Marshall Cory and Michael Zerner, International Journal of Quantum Chemistry: Quantum Biology Symposium 18, 1991, pp. 231-245.

The Preparation, X-Ray Crystal Structure and Theoretical Study of [CoCp2][S3N3], (Cp=Cyclopentadienyl), a Novel Stacking Compound Incorporating Multiple C-H...N(ppi) Interactions. (Scientific Paper, 1991)

Jagg, Philip N., et al., J. Chem. Soc., Chemical Communications, Issue 14, 1991.

Total Synthesis of (+/-)-Tirandamycin B. (Scientific Paper, 1991)

DeShong, P. et al., J. Am. Chem. Soc., 113, 1991,8791.

Transition State Structure in Cycloaddition Reactions as a Function of Ring Size and Geometry. (Scientific Paper, 1991)

Rzepa, Henry S. and William A. Wylie, J. Chem. Soc., Perkin Trans., Issue 2, 1991, pp. 939-946.

On the Use of Isovalued Surfaces to Determine Molecule Shape and Reaction Pathways. (Scientific Paper, 1991)

Purvis III, George D., Journal of Computer-Aided Molecular Design, Vol. 5, 1991, pp. 55-80.

Ionic and radical intermediates of 3-substituted 5,6-dihydro-1,4,2-dioxazines: a theoretical (AM1) study (Scientific Paper, 1991)

Pop, Emil, Huang, Ming-Ju, Bodor, Nicholas, Bercovici, Sorin and Shatzmiller, Shimon, , Journal of Molecular Structure (Theochem), 235, (1991) 343-353.

n-Facial Hydrogen Bonding in the Chiral Resolving Agent (S)-2,2,2-Trifluoro-1-(9-anthryl)ethanol and its Racemic Modification. (Scientific Paper, 1991)

Rzepa, Henry S. et al., J. Chem. Soc., Chemical Communications, Issue 11, 1991, pp. 765-768.

pi Facial Hydrogen Bonding in the Chiral Resolving Agent (S)-2,2,2,-Trifluoro-1-(9-anthryl)ethanol and its Racemic Modification. (Scientific Paper, 1991)

Rzepa, Henry S., et al., J. Chem. Soc., Chemical Communications, Issue 11, 1991, pp. 765-768.

1990

Investigations of Gas-Phase Lithium-Peptide Adducts: Tandem Mass Spectrometry and Semiempirical Studies. (Scientific Paper, 1990)

Leary, Julie A., et al. , Journal American Society for Mass Spectrometry, 1990, pp. 473-480.

1989

Probing the Chemistry of Organomanganese Complexes. A Kinetic Study of the Demetalation of Manganacycles and Correlations of the Kinetic Parameters with Manganese-55 Chemical Shifts. (Scientific Paper, 1989)

DeShong, P. et al., J. Org. Chem., Vol. 54, 1989, 5432.

1988

Use of Extended Hueckel Molecular Orbital Calculations in Determining the Position of Attack in Inner-Sphere Electron-Transfer Reactions: X-ray Crystal Structure of (1,3-Diphenylpropane-1,3-dionato)bis(ethylenediamine)cobalt(III) (Scientific Paper, 1988)

Lewis, Nita A., Friesen, Christian, White, Peter S., Inorganic Chemistry, Vol. 27, 1988, 1662.