FORCE-FIELD CALCULATIONS ON 5 MEMBERED RING AMINOXYL RADICALS

被引：8

作者：

VILA, F

TORDO, P

SIRI, D

PEPE, G

机构：

[1] UNIV AIX MARSEILLE 1,CNRS,URA 1412,RADICAUX LIBRES & SYNTHESES 13397,F-13397 MARSEILLE 4,FRANCE

[2] UNIV AIX MARSEILLE 2,CNRS,CRMC2,F-13288 MARSEILLE 9,FRANCE

[3] UNIV AIX MARSEILLE 3,CNRS,CRMC2,F-13288 MARSEILLE 09,FRANCE

来源：

FREE RADICAL RESEARCH COMMUNICATIONS | 1993年 / 19卷

关键词：

FORCE FIELD CALCULATIONS; AMINOXYL RADICALS;

D O I：

10.3109/10715769309056s17

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

Two force fields (MM2 and Genmol) have been applied to the modeling of five membered ring aminoxyl radicals. For the six molecules which were investigated the geometry of the conformation with the lowest strain energy was in very good agreement with the X-ray geometry. However owing to the high flexibility of five membered rings other conformations were shown to have a strain energy close to the energy minimum.

引用

页码：S17 / S22

页数：6

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