MOLECULAR MECHANICS - THE MM3 FORCE-FIELD FOR ALKENES

被引：145

作者：

ALLINGER, NL

LI, FB

YAN, LQ

机构：

[1] Department of Chemistry, School of Chemical Sciences, University of Georgia, Athens, Georgia

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 07期

关键词：

D O I：

10.1002/jcc.540110708

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The MM3 force field has been extended to include alkenes. Forty‐five compounds were examined, and structures, conformational equilibria, heats of formation, and rotational barriers, were calculated. For a smaller representative group, the vibrational spectra and entropies were also calculated. In general, these quantities, except for the vibrational spectra, agree with available data to approximately within experimental error. The vibrational frequencies for a set of eight well‐assigned structures were calculated to a root‐mean‐square error of 47 cm−1. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：848 / 867

页数：20

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