A quadrant rule for the prediction of chiroptical effects of optically active homoannular cisoid dienes
A quadrant rule for the prediction of chiroptical effects of optically active homoannular cisoid dienes
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预测光学活性同环顺式二烯手性光学效应的象限法则
DOI：
10.1002/chin.198007039
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发表时间：
1979
期刊：
影响因子：
--
通讯作者：
W. Whalley
中科院分区：
文献类型：
--
作者：
R. Moriarty;H. Paaren;U. Weiss;W. Whalley
基于Westheimer概念，利用CNDO/S方法，利用能量最小化获得的坐标，在无构型相互作用的情况下，计算了水芹烯准轴和准赤道构象异构体旋转异构体的旋转强度。本文清楚地证明了分子允许跃迁的手性活性对其精细结构的敏感性。半经验势能计算显示生成的结构参数值与手性测量结果非常一致。
The rotatory strength of the rotamers of the quasi-axial and quasi-equatorial conformers of-phellandrene has been cal-culated by the CNDO/S method without configuration interaction using coordinates obtained by energy minimization’based on Westheimer concepts. This paper clearly demonstrates how sensitive the chiral activity of the allowed transition of a molecule is to its fine structure. Semiempirical potential energy calculations are shown to generate values of the structural parameters which produce excellent agreement with chiral measurements.