CONCERTED AND STEPWISE MECHANISMS IN CYCLOADDITION REACTIONS - POTENTIAL SURFACES AND ISOTOPE EFFECTS

被引：50

作者：

HOUK, KN

LI, Y

STORER, J

RAIMONDI, L

BENO, B

机构：

来源：

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

关键词：

D O I：

10.1039/ft9949001599

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：

CASSCF/6-31G* calculations have been performed on concerted and stepwise Diels-Alder reactions of butadiene with ethene, the dimerization of butadiene, and the dimerization of cyclobutadiene. The relative energies of concerted and stepwise mechanisms are compared, and the factors influencing these 'energies of concert' are discussed. The comparison of calculated isotope effects to experimental data provides support for theoretical results.

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页码：1599 / 1604

页数：6

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