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Molecular mechanics (MM3) parameterization for oxocarbenium ions
Author(s) -
Liang Guyan,
Sorensen Jennifer B.,
Whitmire David,
Bowen J. Phillip
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(20000415)21:5<329::aid-jcc1>3.0.co;2-0
Subject(s) - oxocarbenium , dipole , chemistry , ion , computational chemistry , ab initio , force field (fiction) , moment of inertia , bond length , potential energy , molecular geometry , moment (physics) , atomic physics , classical mechanics , molecule , physics , quantum mechanics , organic chemistry , nucleophile , catalysis
The physical properties of a diverse group of 12 oxocarbenium ions have been studied with ab initio calculations at the MP2/6‐31+G* level of theory. Based on theoretically derived properties such as molecular equilibrium geometry, dipole moment, and vibrational frequencies, a molecular mechanics (MM3) force field has been developed with the assistance of the programs TORSMART and MPMSR, components of our artificial parameter development and refinement method. The MM3 force field is now able to reproduce bond lengths, bond angles, moments of inertia, dipole moments, torsional energy profiles, and vibrational frequencies of oxocarbenium ions, which will allow further studies of glycoside hydrolysis and their rates of reaction. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 329–339, 2000