A molecular mechanics and semiempirical conformational analysis of the herbicide diuron inhibitor of photosystem II

被引：12

作者：

DeAlmeida, WB ^{[1
]}

DosSantos, HF ^{[1
]}

OMalley, PJ ^{[1
]}

机构：

[1] UMIST,DEPT CHEM,MANCHESTER M60 1QD,LANCS,ENGLAND

来源：

STRUCTURAL CHEMISTRY | 1995年 / 6卷 / 06期

关键词：

molecular structure; conformational analysis; molecular mechanics; semiempirical; herbicide;

D O I：

10.1007/BF02310180

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The potential energy surface (PES) for the herbicide diuron (DCMU), a photosystem II inhibitor, has been extensively investigated using the quantum-mechanical semiempirical molecular orbital methods AM1 and PM3 and molecular mechanics method. A detailed conformational search has been carried out which revealed the occurrence of four genuine minimum energy structures. The relative stability of the conformers and rotational barriers to conformational interconversion were evaluated using distinct theoretical approaches. The results showed that the trans form of the diuron molecule is more stable than the cis form in all methods, and so it may possibly be the biologically active isomer.

引用

页码：383 / 389

页数：7

共 14 条

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