STEREOSELECTIVITY AND REGIOSELECTIVITY IN DIELS-ALDER REACTIONS STUDIED BY INTERMOLECULAR PERTURBATION-THEORY

被引：12

作者：

CRAIG, SL ^{[1
]}

STONE, AJ ^{[1
]}

机构：

[1] UNIV CAMBRIDGE,CHEM LAB,CAMBRIDGE CB2 1EW,ENGLAND

来源：

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS | 1994年 / 90卷 / 12期

关键词：

D O I：

10.1039/ft9949001663

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Diels-Alder reactions of ethene, acrolein and acrylonitrile with butadiene and its 1-methyl, 2-methyl and 2-cyano derivatives have.been studied by self-consistent field intermolecular perturbation theory. The procedure is successful in reproducing the stereochemical predictions of other theoretical techniques, and provides a way to analyse the contributions to the interaction energy and to gain theoretical insight into the effects responsible for stereoselectivity. It is less successful, however, in predicting regiochemical preferences for these reactions. Possible reasons for this are discussed.

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页码：1663 / 1668

页数：6

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