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Journal of Structural Chemistry

, Volume 51, Issue 3, pp 573–576 | Cite as

Conformational analysis of methylboronic acid and its acyclic esters

  • O. Yu. Valiakhmetova
  • S. A. Bochkor
  • V. V. Kuznetsov
Article

Abstract

With the use of RHF/6-31G(d) and MP2/6-31G(d)//RHF/6-31G(d) semi-empirical (AMI) and non-empirical quantum chemical approximations conformational isomerization of methylboronic acid and its methyl, isopropyl, tert-butyl, and phenyl esters is studied. With the exception of the tert-butyl analogue, the potential energy surface of molecules in these compounds, is shown to contain three minima that correspond to planar and near-planar conformers: cis-cis, trans-trans, and cis-trans, with the latter being the main one. The minima are separated by two conformational isomerization barriers corresponding to the orthogonal arrangement of one of the OH(OR) groups.

Keywords

methylboronic acid boric ester conformer quantum chemical calculations potential energy surfaces internal rotation barrier 

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Copyright information

© Pleiades Publishing, Ltd. 2010

Authors and Affiliations

  • O. Yu. Valiakhmetova
    • 1
  • S. A. Bochkor
    • 1
  • V. V. Kuznetsov
    • 1
    • 2
  1. 1.Ufa State Oil Technical UniversityUfaRussia
  2. 2.Institute of Physics of Molecules and Crystals, Ufa Research CenterRussian Academy of SciencesUfaRussia

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