NEW MOLECULAR MECHANICS (MM2) PARAMETERS FOR KETONES AND ALDEHYDES

被引：46

作者：

BOWEN, JP ^{[1
]}

PATHIASERIL, A ^{[1
]}

PROFETA, S ^{[1
]}

ALLINGER, NL ^{[1
]}

机构：

[1] UNIV GEORGIA,SCH CHEM SCI,DEPT CHEM,ATHENS,GA 30602

来源：

JOURNAL OF ORGANIC CHEMISTRY | 1987年 / 52卷 / 23期

关键词：

D O I：

10.1021/jo00232a019

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

The parameter set in MM2 has been changed to permit more accurate calculations on carbonyl compounds, taking into account ab initio calculations reported recently by Wiberg on 2-butanone and other data which have become available since the original formulation. Several major problems regarding carbonyl compound conformations and energies have been addressed, and the results are uniformly better than they were with MM2(77). © 1987, American Chemical Society. All rights reserved.

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页码：5162 / 5166

页数：5

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