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Molecular mechanics (MM3) calculations on azoxy compounds

✍ Scribed by Yi Fan; Norman L. Allinger

Publisher: John Wiley and Sons
Year: 1994
Tongue: English
Weight: 950 KB
Volume: 15
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540151214

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✦ Synopsis

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.

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