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Conformational analysis of 2-methyl-1,3,2-dioxaborinane in the presence of an ammonia molecule

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Abstract

Nonempirical quantum chemical methods RHF//STO-3G, 3-21G and 6-31G(d) were used for the investigation of the conformational properties of molecular complexes of 2-methyl-1,3,2-dioxaborinane with ammonia (1:1). Two types of possible associates are revealed: with donor-acceptor N→B bond and with intermolecular NH···O hydrogen bond. Their calculated relative stability and conformational behavior are determined not only by the spatial orientation of the donor and the acceptor but also by the concepts of the used calculation approach.

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Authors and Affiliations

  1. Ufa State Petroleum Technological University, ul. Kosmonavtov 1, Ufa, 450062, Russia

    O. Yu. Valiakhmetova, S. A. Bochkor & V. V. Kuznetsov

  2. Institute of Molecular and Crystal Physics, Ufa Scientific Centre, Russian Academy of Sciences, Ufa, Russia

    V. V. Kuznetsov

Authors
  1. O. Yu. Valiakhmetova
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  2. S. A. Bochkor
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  3. V. V. Kuznetsov
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Correspondence to V. V. Kuznetsov.

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Original Russian Text © O.Yu. Valiakhmetova, S.A. Bochkor, V.V. Kuznetsov, 2009, published in Zhurnal Obshchei Khimii, 2009, Vol. 79, No. 3, pp. 396–399.

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Valiakhmetova, O.Y., Bochkor, S.A. & Kuznetsov, V.V. Conformational analysis of 2-methyl-1,3,2-dioxaborinane in the presence of an ammonia molecule. Russ J Gen Chem 79, 386–389 (2009). https://doi.org/10.1134/S1070363209030098

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  • DOI: https://doi.org/10.1134/S1070363209030098

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