COMPREHENSIVE CONFORMATIONAL-ANALYSIS OF THE 4-MEMBERED TO 12-MEMBERED RING CYCLOALKANES - IDENTIFICATION OF THE COMPLETE SET OF INTERCONVERSION PATHWAYS ON THE MM2 POTENTIAL-ENERGY HYPERSURFACE

被引：92

作者：

KOLOSSVARY, I ^{[1
]}

GUIDA, WC ^{[1
]}

机构：

[1] CIBA GEIGY CORP,DEPT RES,DIV PHARMACEUT,SUMMIT,NJ 07901

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 1993年 / 115卷 / 06期

关键词：

D O I：

10.1021/ja00059a003

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Comprehensive conformational analysis of the 4- to 12-membered ring hydrocarbon series cyclobutane through cyclododecane has been carried out. The complete set of minima and saddle points has been located on the MM2 potential energy hypersurface using systematic and Monte Carlo conformational search techniques associated with a combination of Newton-type energy minimization methods. The complete network of conformational interconversions has also been identified. It has been found that the different modes of conformational interconversion associated with the lowest barriers between minimum energy conformers display fascinating patterns of well-coordinated atomic movement.

引用

页码：2107 / 2119

页数：13

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