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

✍ Scribed by A.G. Lesarri; J. Cosleou; X. Li; G. Wlodarczak; J. Demaison

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 848 KB
Volume: 172
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1995.1198

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✦ Synopsis

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 \mathrm{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) \mathrm{cal} / \mathrm{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 (C \equiv N) bond length and the linearity of the (\mathrm{C}-\mathrm{C}=\mathrm{N}) group are discussed. 1995 Academic Press. Inc.

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