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Article
Theoretical Study of Internal Rotation in Perfluorobutadiene
Journal of Molecular Structure
  • T. Choudhury
  • Steve Scheiner, Utah State University
Document Type
Article
Publication Date
7-1-1984
Publisher
Elsevier
DOI
10.1016/0166-1280(84)80021-4
Disciplines
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.
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http://www.sciencedirect.com/science/article/pii/0166128084800214

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Published by Elsevier in Journal of Molecular Structure.

Citation Information
Theoretical Study of Internal Rotation in Perfluorobutadiene T. Choudhury and S. Scheiner J. Mol. Struct., Theochem., 1984 18, 373-379.