A MOLECULAR MECHANICS FORCE-FIELD (MM3) FOR ALCOHOLS AND ETHERS

被引：362

作者：

ALLINGER, NL

RAHMAN, M

LII, JH

机构：

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

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1990年 / 112卷 / 23期

关键词：

D O I：

10.1021/ja00179a012

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The MM3 force field has been extended to the title class of compounds. Structures may be generally well calculated for a variety of rather simple alcohols and ethers. A number of conformational properties of molecules of this class were examined. Hydrogen bonding and anomeric effects were also studied. The vibrational spectra of four simple molecules have been fit with an rms of 35 cm-1, and the effects of hydrogen bonding on vibrational spectra have been examined. © 1990, American Chemical Society. All rights reserved.

引用

页码：8293 / 8307

页数：15

共 81 条

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