Title

Theoretical Study of Internal Rotation in Perfluorobutadiene

Document Type

Article

Journal/Book Title

Journal of Molecular Structure

Publication Date

7-1984

Publisher

Elsevier

Volume

19

Issue

3-4

First Page

373

Last Page

379

DOI

10.1016/0166-1280(84)80021-4

Abstract

Semiempirical and ab initio molecular orbital methods, including full geometry optimizations, are used to study the rotational profile about the central CC bond of perfluorobutadiene. The MNDO method yields a rather flat potential with a minimum of 109°, corresponding to a nearly perpendicular arrangement of the two CC bonds. The potential calculated by both PRDDO and ab initio with a minimal STO-3G basis set contains two minima. One of these is a nonplanar cisoid type structure corresponding to the experimentally observed conformation. Slightly lower in energy is a planar structure with the two double bonds trans to one another.

Comments

http://www.sciencedirect.com/science/article/pii/0166128084800214

Publisher PDF is available for download through the link above.

Published by Elsevier in Journal of Molecular Structure.

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