CONFORMATIONAL BEHAVIOR OF PHEROMONES AND ANALOGS .1. 3-METHYL-2-BUTEN-1-OL, 3,3,6-TRIMETHYL-1,5-HEPTADIEN-4-OL AND 2-METHYL-6-METHYLENE-2,7-OCTADIEN-4-ON

被引：16

作者：

KOCA, J

CARLSEN, PHJ

机构：

[1] UNIV TRONDHEIM,NORWEGIAN INST TECHNOL,INST ORGAN CHEM,N-7034 TRONDHEIM,NORWAY

[2] MASARYK UNIV,FAC SCI,DEPT ORGAN CHEM,CS-61137 BRNO,CZECHOSLOVAKIA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1991年 / 246卷 / 1-2期

关键词：

D O I：

10.1016/0022-2860(91)80023-W

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：

Conformational potential energy hypersurface paths of three molecules, 3-methyl-2-buten-1-ol, 3,3,6-trimethyl-1,5-heptadien-4-ol and 2-methyl-6-methylene-2,7-octadien-4-on, and conformational softness have been computed using the program system DAISY. The molecular mechanics method has been used for energy calculations in conjunction with DAISY. Low energy conformations as well as an approximation of "transition states" for conformational changes are presented.

引用

页码：165 / 177

页数：13

共 8 条

[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].