REACTIVE CLEAVAGE OF EPOXIDES - MOLECULAR MECHANICS MODEL FOR REGIOCHEMICAL CONTROL OF THE RING-OPENING REACTIONS

被引：1
|
作者：
DOSENMICOVIC, LI [1 ]
SOLAJA, B [1 ]
机构：
[1] INST CHEM TECHNOL & MET, YU-11001 BELGRADE, YUGOSLAVIA
来源：
JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2 | 1993年 / 03期
关键词：
D O I：
10.1039/p29930000585
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
A molecular mechanics model has been developed to predict the relative activation energies of nucleophilic (LiAlH4) ring-opening reactions of epoxides leading to regioisomeric products. The model developed is entirely empirical, representing linear combination of calculated steric-hindrance and product-stability effects. The conformational, steric and electronic effects in the transition state, calculated by MM2, enable prediction of product distribution in 19 ring-opening reactions.
引用
收藏
页码：585 / 590
页数：6
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