Theoretical Study of Internal Rotation in Perfluorobutadiene

Authors

T. Choudhury
Steve Scheiner, Utah State UniversityFollow

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

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.

Recommended Citation

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