Rotational Spectra of cis and trans Crotononitriles: Centrifugal Distortion, Hyperfine Structure, Internal Rotation and Structure

The rotational spectra of the ground vibrational state of the cis and trans isomers of crotononitrile have been measured in the frequency region 6-420 GHz. Accurate rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants have been determined for both isomers...

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Bibliographic Details
Published in:Journal of molecular spectroscopy 1995-08, Vol.172 (2), p.520-535
Main Authors: Lesarri, A.G., Cosleou, J., Li, X., Wlodarczak, G., Demaison, J.
Format: Article
Language:English
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Summary:The rotational spectra of the ground vibrational state of the cis and trans isomers of crotononitrile have been measured in the frequency region 6-420 GHz. Accurate rotational constants, centrifugal distortion constants, and nuclear quadrupole coupling constants have been determined for both isomers. A barrier height of 1387.2(8) cal/mole for the internal rotation of the methyl group of cis-crotononitrile was obtained from the analysis of the splittings. An ab initio structure has been calculated for both forms (as well as for isomers) and a near-equilibrium structure has been estimated using offsets derived empirically. The variability of the CN bond length and the linearity of the CCN group are discussed.
ISSN:0022-2852
1096-083X
DOI:10.1006/jmsp.1995.1198