A MATHEMATICAL-MODEL OF THE LOGICAL STRUCTURE OF CHEMISTRY - A BRIDGE BETWEEN THEORETICAL AND EXPERIMENTAL CHEMISTRY AND A GENERAL TOOL FOR COMPUTER-ASSISTED MOLECULAR DESIGN .2. CONFORMATIONAL AND REACTION CHANGES

被引：14

作者：

KOCA, J

机构：

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

来源：

THEORETICA CHIMICA ACTA | 1991年 / 80卷 / 01期

关键词：

CONFORMATIONAL ANALYSIS; CHEMICAL REACTION; POTENTIAL ENERGY HYPERSURFACE; MATHEMATICAL MODEL;

D O I：

10.1007/BF01114751

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：

Proposals of heuristic convertibility functions and general drivers for conformational and reaction potential energy (hyper)surfaces study are suggested. The functions and drivers are formulated under the mathematical model of the logical structure of chemistry which has been published in the previous paper. A part of the described theory has been realized as the computer program system DAISY.

引用

页码：51 / 62

页数：12

共 24 条

[1] GENERAL DEFINITION OF RING PUCKERING COORDINATES [J].