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Vibrational spectra of benzophenone conformers

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Abstract

We have used direct quantum DFT methods to calculate the parameters of the adiabatic potential of four benzophenone conformers. According to the data obtained, the existence of only one conformer is possible (C1 symmetry) for the free benzophenone molecule, for which torsional vibrations of the benzene moieties are reproduced and for which we calculated the vibrational spectrum in the anharmonic approximation of the theory of molecular vibrations.

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Authors and Affiliations

  1. Saratov State University, 83 Astrakhanskaya ul., Saratov, 410601, Russia

    M. D. Él’kin, E. A. Erman & V. F. Pulin

Authors
  1. M. D. Él’kin
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  2. E. A. Erman
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  3. V. F. Pulin
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Correspondence to M. D. Él’kin.

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Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 74, No. 5, pp. 561–564, September–October, 2007.

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Él’kin, M.D., Erman, E.A. & Pulin, V.F. Vibrational spectra of benzophenone conformers. J Appl Spectrosc 74, 618–621 (2007). https://doi.org/10.1007/s10812-007-0100-1

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  • DOI: https://doi.org/10.1007/s10812-007-0100-1

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