MOLECULAR MECHANICS CALCULATIONS (MM2 AND MM3) ON ENAMINES AND ANILINE DERIVATIVES

被引：13

作者：

ALLINGER, NL

YAN, LQ

CHEN, KH

机构：

[1] Computational Center for Molecular Structure and Design, Department of Chemistry, University of Georgia, Athens, Georgia

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1994年 / 15卷 / 12期

关键词：

D O I：

10.1002/jcc.540151202

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. (C) 1994 by John Wiley and Sons, Inc.

引用

页码：1321 / 1330

页数：10

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