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Ab initio structures and vibrational analysis of the isoprene conformers |
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| Authors: | Ch. W. Bock |
| Affiliation: | Chemistry Department, Philadelphia College of Textiles and Science, Philadelphia, PA 19144 U.S.A. Molecular Spectroscopy Laboratory, Department of Chemistry, M. V. Lomonosov Moscow State University, Moscow 119899 U.S.S.R. Department of Chemistry, University of Windsor, Windsor, Ontario N9B 3P4 Canada |
| Abstract: | Complete gradient optimizations of the structures and the calculation of the harmonic force fields of the s-trans(anti) and gauche conformers of isoprene (2-methylbuta-1,3-diene) are reported at the RHF/6-31G level. The dihedral angle of the gauche conformer is found to be 41.0° from the planar s-cis(syn) form. The force fields obtained are refined using scale factors transferred from analogous calculations for trans-butadiene-1,3 and ethane. The direct vibrational problems are solved for both conformers of isoprene. A complete assignment of the experimental vibrational frequencies is given. |
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