Concerning the Electronic and Geometric Structure of Bromodifluoroacetonitrile, CBrF₂CN

Author

Garry S. Grubbs, Missouri University of Science and TechnologyFollow
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.

Recommended Citation

G. S. Grubbs et al., "Concerning the Electronic and Geometric Structure of Bromodifluoroacetonitrile, CBrF₂CN," Journal of Molecular Structure, vol. 987, no. 1-3, pp. 255 - 261, Elsevier, Jan 2011.

The definitive version is available at https://doi.org/10.1016/j.molstruc.2010.12.035

Department(s)

Chemistry

International Standard Serial Number (ISSN)

0022-2860

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2011 Elsevier, All rights reserved.

Publication Date

01 Jan 2011