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Methyl and trifluoromethyl vinyl sulfoxides. Steric and electronic structure

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Abstract

Potential functions of internal rotation about the \(C_{sp^2 } \)-S bond in H2C=CHSOCY3 (Y = H or F) were determined and stationary points were identified by vibrational analysis at the MP2(full)/6-31+G(d), B3PW91/6-31+G(d), and B3PW91/6-311+G(3df,p) levels. Energetically favorable conformations were established, and rotation barriers and molecular geometry parameters were evaluated. Wave functions [MP2(full)/6-31+G(d)] were analyzed by the NBO method. Energies and dipole moments of bond and lone-pair orbitals, principal types of donor-acceptor interactions, bond orders, and atomic charges were determined.

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Authors and Affiliations

  1. Institute of Organic Chemistry, National Academy of Sciences of Ukraine, ul. Murmanskaya 5, Kiev, 02094, Ukraine

    V. M. Bzhezovskii & M. B. Chura

  2. Institute of Cell Biology and Genetic Engineering, National Academy of Sciences of Ukraine, Kiev, Ukraine

    N. N. Il’chenko

Authors
  1. V. M. Bzhezovskii
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  2. M. B. Chura
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  3. N. N. Il’chenko
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Original Russian Text © V.M. Bzhezovskii, M.B. Chura, N.N. Il’chenko, 2006, published in Zhurnal Obshchei Khimii, 2006, Vol. 76, No. 3, pp. 378–385.

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Bzhezovskii, V.M., Chura, M.B. & Il’chenko, N.N. Methyl and trifluoromethyl vinyl sulfoxides. Steric and electronic structure. Russ J Gen Chem 76, 359–365 (2006). https://doi.org/10.1134/S1070363206030054

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  • DOI: https://doi.org/10.1134/S1070363206030054

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