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Molecular mechanics (MM3) calculations on azoxy compounds
Author(s) -
Fan Yi,
Allinger Norman L.
Publication year - 1994
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/jcc.540151214
Subject(s) - azoxy , force field (fiction) , computational chemistry , ab initio , chemistry , molecule , field (mathematics) , amine gas treating , ab initio quantum chemistry methods , molecular mechanics , organic chemistry , physics , molecular dynamics , mathematics , quantum mechanics , pure mathematics
Abstract The MM3 force field has been extended to include azoxy compounds and also the related amine oxides, both aliphatic and aromatic. The structures of nine molecules were all well fit. The heats of formation for the aliphatic compounds were also well fit, and the vibrational spectra of eight compounds were also fit to the accuracy expected for such calculations. Because many of the experimental data needed to derive the force field were either lacking or were inadequate, ab initio calculations on structures, optimized at the MP2/6‐31G* level, were used as needed. © 1994 by John Wiley & Sons, Inc.