VIBRATIONAL CIRCULAR-DICHROISM OF SPIRONONADIENE - FIXED PARTIAL CHARGE CALCULATIONS

被引：27

作者：

KEIDERLING, TA ^{[1
]}

STEPHENS, PJ ^{[1
]}

机构：

[1] UNIV SO CALIF,DEPT CENT RES,LOS ANGELES,CA 90007

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1979年 / 101卷 / 06期

关键词：

D O I：

10.1021/ja00500a007

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

A simple and general method for calculation of vibrational circular dichroism (VCD) is evaluated by comparison to the previously unreported experimental VCD of (+)-1, 6-spiro [4.4] nonadiene in the CH stretching region. The fixed partial charge model of VCD was used together with the consistent force field. This combination allows determination of minimumenergy conformations and VCD for many related molecules with one parametrization. Comparison to the data showed qualitative agreement with calculated VCD for the CH2 stretches but not for the olefinic CH stretches. Effects of various parameter changes on the calculations are discussed. © 1979, American Chemical Society. All rights reserved.

引用

页码：1396 / 1400

页数：5

共 27 条

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