Molecular dynamics of the opening reaction of glycidic acids by ammonia. Influence of protonation and solvation.

被引：0
|
作者：
Petit, Y
Hutin, P
机构：
来源：
BULLETIN DE LA SOCIETE CHIMIQUE DE FRANCE | 1996年 / 133卷 / 11期
关键词：
glycidic acid; regioselectivity; solvation AMPACAM1;
D O I：
暂无
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：
The regioselectivity of the opening reaction of glycidic acids by ammonia is justified from semi-empirical orbital calculations associated with molecular dynamics. The reaction takes place only after protonation of the epoxide oxygen atom and solvation by water and ammonia is crucial. Steric and coulombic interactions between the carboxylate and the reactive ammonia have a major influence on the rationalization of the experimental results.
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页码：1081 / 1094
页数：14
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