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

页码：585 / 590

页数：6

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