THE CLAISEN REARRANGEMENT OF ALLYL VINYL ETHER IN THE GAS-PHASE AND AQUEOUS-SOLUTION - STRUCTURES AND ENERGIES PREDICTED BY HIGH-LEVEL AB-INITIO CALCULATIONS

被引：29

作者：

DAVIDSON, MM

HILLIER, IH

VINCENT, MA

机构：

[1] Department of Chemistry, University of Manchester, Manchester

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 246卷 / 06期

关键词：

D O I：

10.1016/0009-2614(95)01152-3

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：

Structures of the reactant and transition state of the Claisen rearrangement of allyl vinyl ether are obtained at a higher level of electron correlation than previously reported, and yield a closer prediction of the activation barrier. The transition state is predicted to be more dissociative in aqueous solution than in the gas phase.

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页码：536 / 540

页数：5

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