Calculated and experimental rotational spectra of 3,3,3-trifluoro- and 2,2,3,3-tetrafluoropropionyl chloride

Authors

W. C. Bailey, Kean University
R. A. Powoski, University of North Texas
S. A. Cooke, Purchase College, State University of New York

Document Type

Article

Publication Date

3-1-2012

Abstract

Quantum chemical calculations have been performed on the potential energy surfaces of the two title molecules. The calculations have located the two lowest energy conformations for each molecule. For all four structures, centrifugal distortion constants and chlorine nuclear quadrupole coupling tensor components have been calculated. Analyses of the experimental rotational spectra have yielded the identification of only one conformer for each molecule. These conformers have spectroscopic constants closely matching those of the calculated lowest energy conformers. The chlorine nuclear quadrupole coupling tensor components of the title molecules have been compared with those for propionyl chloride and perfluoropropionyl chloride. © 2012 Elsevier B.V. All rights reserved.

Publication Title

Journal of Molecular Spectroscopy

First Page Number

1

Last Page Number

5

DOI

10.1016/j.jms.2012.02.003

Recommended Citation

Bailey, W. C.; Powoski, R. A.; and Cooke, S. A., "Calculated and experimental rotational spectra of 3,3,3-trifluoro- and 2,2,3,3-tetrafluoropropionyl chloride" (2012). Kean Publications. 2182.
https://digitalcommons.kean.edu/keanpublications/2182