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Article
Concerning the Electronic and Geometric Structure of Bromodifluoroacetonitrile, CBrF₂CN
Journal of Molecular Structure
  • Garry S. Grubbs, Missouri University of Science and Technology
  • William C. Bailey
  • Stephen A. Cooke
Abstract

The pure rotational spectrum of bromodifluoroacetonitrile between 7.7 and 18 GHz has been measured on a chirped pulse microwave spectrometer. the spectra are dense with 889 measured transitions in the region. Rotational, centrifugal distortion, nuclear electric quadrupole coupling constants (79Br, 81Br, and 14N), and nuclear magnetic spin-rotation constants (79Br/81Br) were determined and are reported for the first time. Quantum chemical calculations were made of the nuclear quadrupole coupling constants to assist with assignment of the spectra. Spectra from both 13C isotopologues were measured in natural abundance. the effects of flourination on the nuclear electric quadrupole coupling tensor components for the series of monobrominated acetonitrile molecules are discussed.

Department(s)
Chemistry
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2011 Elsevier, All rights reserved.
Publication Date
1-1-2011
Publication Date
01 Jan 2011
Disciplines
Citation Information
Garry S. Grubbs, William C. Bailey and Stephen A. Cooke. "Concerning the Electronic and Geometric Structure of Bromodifluoroacetonitrile, CBrF₂CN" Journal of Molecular Structure Vol. 987 Iss. 1-3 (2011) p. 255 - 261 ISSN: 0022-2860
Available at: http://works.bepress.com/garry-grubbs/15/