POTENTIAL-ENERGY HYPERSURFACE AND MOLECULAR FLEXIBILITY

被引：43

作者：

KOCA, J

机构：

[1] Department of Organic Chemistry, Faculty of Science, Masaryk University

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1993年 / 291卷 / 2-3期

关键词：

D O I：

10.1016/0022-2860(93)85049-Z

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：

The molecular flexibility phenomenon is discussed from the conformational potential energy (hyper)surface (PES) point of view. Flexibility is considered as a product of three terms: thermodynamic, kinetic and geometrical. Several expressions characterizing absolute and relative molecular flexibility are introduced, depending on a subspace studied of the entire conformational space, energy level E of PES as well as absolute temperature. Results obtained by programs DAISY, CICADA and PANIC in conjunction with molecular mechanics program MMX for flexibility analysis of isopentane, 2,2-dimethylpentane and isohexane molecules are introduced.

引用

页码：255 / 269

页数：15

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