Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

4-1995

Journal or Book Title

Journal of the American Chemical Society

Volume

117

Issue

13

First Page

3835

Last Page

3847

DOI

10.1021/ja00118a020

Abstract

Multiconfigurational wave functions were used to study the (1) concerted conrotatory, (2) concerted disrotatory, and (3) nonconcerted isomerization processes ofbicyclo[l.l.O]butane (C4H6) to 1,3-butadiene. The barriers for (1), (2), and (3) are about 42, 56, and 116 kcal/mol, respectively, as calculated with the second-order multireference perturbation theory (PT2). The barriers obtained from the multireference CI (MRCI) are within 1 kcal/mol of the those predicted by PT2. The predicted conrotatory barrier is within 1 kcal/mol of the experimentally measured barrier. The predicted stereochemistry is in agreement with the experimental observations.

Comments

Reprinted (adapted) with permission from Journal of the American Chemical Society 117 (1995): 3835, doi:10.1021/ja00118a020. Copyright 1995 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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