Molecular mechanics force field for some vinyl and methyl substituted benzenes

Keywords

Force field (fiction), Chemistry, Molecular mechanics, Conformational isomerism, Computational chemistry

References

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• Average structures of butadiene, acrolein, and glyoxal determined by gas electron diffraction and spectroscopyKozo Kuchttsu, Tsutomu Fükuyama, Yonezo Morino — 1968
• Molecular mechanics calculations of conformational structures, energies and torsional force constants in halogen-substituted propenes, 1,3-butadienes and biphenylsReidar Stølevik, Ø. Thingstad — 1984
• Calculation of ground and excited state potential surfaces of conjugated molecules. I. Formulation and parametrizationA. Warshel, Martin Karplus — 1972
• A Molecular orbital study of the rotation about the CC bond in styreneCharles W. Bock, Mendel Trachtman, Philip George — 1985
• An in-plane force field for some benzene derivatives having unsaturated substituentsLars‐Olof Pietilä, B. Mannfors, Kim Palmö — 1988
• An in-plane force field for p-benzoquinone and some structurally related moleculesL-O. Pietilä, Kim Palmö, B. Mannfors — 1986
• Vibrational spectrum and structure of the second stable rotamer of butadiene-1,3Yu. N. Panchenko, Pál Császár — 1985
• Calculations of structures of styrenes and stilbenes by molecular mechanicsSeiji Tsuzuki, Kazutoshi Tanabe, Yoshinobu Nagawa — 1989
• Calculation of the Average Structure of EthyleneK. Kuchitsu — 1966
• Utilization of overlay and ab initio force fields in the construction of empirical potential energy functions for conjugated moleculesLars‐Olof Pietilä, B. Mannfors, Kim Palmö — 1990
• Force field, dipole moment derivatives, and vibronic constants of benzene from a combination of experimental and ab initio quantum chemical informationPéter Pulay, Géza Fogarasi, James E. Boggs — 1981
• The force constants of benzene: Local many‐body perturbation theory vs new experimentPéter Pulay — 1986
• The distortion of the ring in monosubstituted benzene derivatives: a molecular orbital studyCharles W. Bock, Mendel Trachtman, Philip George — 1985
• Conformational analysis. XC. Calculation of the structures of hydrocarbons containing delocalized electronic systems by the molecular mechanics methodNorman L. Allinger, Joseph T. Sprague — 1973
• Consistent Force Field Calculations. II. Crystal Structures, Sublimation Energies, Molecular and Lattice Vibrations, Molecular Conformations, and Enthalpies of AlkanesArieh Warshel, Shneior Lifson — 1970
• The methylbenzenes—I. Vapor-phase vibrational fundamentals, internal rotations and a modified valence force fieldJ Draeger — 1985
• Rotational spectrum of styrene observed by microwave Fourier transform spectroscopyWalther Camináti, B. Vogelsanger, A. Bauder — 1988
• Calculations of the C(1)C(α) torsional barrier in styrene. Comparison with experimentTed Schaefer, Glenn H. Penner — 1985
• The C(1)-C(α) torsional potential function in the ground electronic state of styrene obtained from the single vibronic level fluorescence and other spectraJ. Michael Hollas, Trevor Ridley — 1980

Cited by

• A molecular mechanics study of trans-stilbeneB. Mannfors — 1991
• Torsional potential for the “weak” C(sp2)C(sp2) bond in butadiene, biphenyl and styreneB. Mannfors, Lars‐Olof Pietilä, Kim Palmö — 1994
• Studies on aliphatic polyesters. Part III. Ab initio, density functional and force field studies of esters with tartaric unitsVirpi Korpelainen, B. Mannfors, Lars‐Olof Pietilä — 2003
• Conformational study of glyoxal bis(amidinohydrazone) by ab initio methodsB. Mannfors, Jere T. Koskinen, Lars‐Olof Pietilä — 1997
• Optimization of Parameters of Nonbonded Interactions in a Spectroscopically Determined Force FieldKim Palmö, Lars‐Olof Pietilä, S. Krimm — 1993
• Molecular mechanics potential energy functions from vibrational spectroscopy and quantum chemistryB. Mannfors, Lars‐Olof Pietilä, Kim Palmö — 1997
• Studies on aliphatic polyesters. Part II: Ab initio, density functional and force field studies of model molecules with two carboxyl groupsJ Blomqvist, B. Mannfors, Lars‐Olof Pietilä — 2000
• Balanced charge treatment of intramolecular electrostatic interactions in molecular mechanics energy functionsKim Palmö, B. Mannfors, S. Krimm — 2003
• Potential energy functions: From consistent force fields to spectroscopically determined polarizable force fieldsKim Palmö, B. Mannfors, Noemi G. Mirkin — 2003
• Treatment of redundancies among internal coordinates in optimizing molecular mechanics force constantsKim Palmö, Lars‐Olof Pietilä, S. Krimm — 1992
• Molecular Mechanics Force Field for Some Vinyl‐ and Methyl‐Substituted BenzenesB. Mannfors, L.‐O. PIETILAE, K. PALMOE — 1991
• Studies on aliphatic polyesters. Part III. Ab initio, density functional and force field studies of esters with tartaric unitsVirpi Korpelainen, B. Mannfors, Lars‐Olof Pietilä — 2003

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