Effect of electron correlation on SN2 activation barriers. Fourth-order MBPT calculations-Reference-Cited by-同舟云学术

Effect of electron correlation on SN2 activation barriers. Fourth-order MBPT calculations

Published:1988 Issue:10 Volume:53 Page:2239-2249
ISSN:0010-0765
Container-title:Collection of Czechoslovak Chemical Communications
language:en
Short-container-title:Collect. Czech. Chem. Commun.

Author:

Černušák Ivan,Urban Miroslav

Abstract

The activation barriers for a series of model gas-phase nucleophilic displacement reactions have been calculated at the MBPT(4)/DZ + P + D level. Electron correlation significantly reduces the barrier height, in most cases by about 50%. The role of individual contributions up to the fourth order MBPT is analyzed in detail showing the vital importance of single and triple excitations.

Publisher

Institute of Organic Chemistry & Biochemistry

Subject

General Chemistry

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