Vibrational spectrum and structure of the second stable rotamer of butadiene-1,3 |
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| Authors: | Yurii N. Panchenko,P l Cs sz r |
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| Affiliation: | L. Eötvös University of Theoretical Chemistry, Muzeum krt 6-8, H-1088 Budapest Hungary |
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| Abstract: | The dependence of the calculated vibrational frequencies of the second stable rotamer of butadiene- 1,3 on the torsional angle about the central single C---C bond has been studied in the interval from 0° (planar syn-form) to 50°. The force field was described by scaled force constants obtained from CNDO/2 calculations. The best agreement between the calculated and experimental vibrational frequencies was found at 25° from the planar syn-form. The results of the vibrational frequency calculations for this configurations of some isotopomers of butadiene- 1,3 are given. In addition, in the light of the theoretical results obtained and new experimental evidence, the assignment of certain out-of-plane normal modes of the anti-form of C4D6 is also discussed. |
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| Keywords: | Author to whom all correspondence should be addressed. Permanent address: Laboratory of Molecular Spectroscopy Department of Chemistry M.V. Lomonosov Moscow State University SU-119899 Moscow U.S.S.R. |
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