CALCULATION OF PUCKERED RINGS WITH ANALYTICAL GRADIENTS

被引：65

作者：

CREMER, D

机构：

[1] Theoretical Chemistry, University of Göteborg, S-41296 Göteborg

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1990年 / 94卷 / 14期

关键词：

D O I：

10.1021/j100377a017

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Puckering coordinates are useful for the description of nonplanar N-membered rings. They can also be applied when optimizing the geometry of a puckered ring molecule. For this purpose, analytical gradients have to be extended to puckering coordinates, which can easily be done by calculating the corresponding elements of the Wilson B matrix. Formulas for setting up analytical gradients in terms of puckering coordinates are given, and their use in geometry optimizations of puckered rings is discussed. © 1990 American Chemical Society.

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页码：5502 / 5509

页数：8

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