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Quantum-chemical study on conformations of molecular complexes formed by 2-methyl-1,3,2-dioxaborinane with methylamine

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Abstract

Conformations of 1: 1 molecular complexes of 2-methyl-1,3,2-dioxaborinane with methylamine were studied in terms of restricted Hartree-Fock approximation using STO-3G, 3-21G, and 6-31G(d) bass sets. The results showed possible formation of two types of complexes, one with dative N→B bond, and the other with intermolecular hydrogen bond NH … O. Their relative stability and conformations are determined by both mutual orientation of the components and basis set used.

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Authors and Affiliations

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

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

  2. Institute of Molecule and Crystal Physics, Ufa Research Center, Russian Academy of Sciences, pr. Oktyabrya 151, Ufa, 450075, Bashkortostan, 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 Organicheskoi Khimii, 2009, Vol. 45, No. 10, pp. 1453–1458.

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Valiakhmetova, O.Y., Bochkor, S.A. & Kuznetsov, V.V. Quantum-chemical study on conformations of molecular complexes formed by 2-methyl-1,3,2-dioxaborinane with methylamine. Russ J Org Chem 45, 1437–1441 (2009). https://doi.org/10.1134/S1070428009100029

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  • DOI: https://doi.org/10.1134/S1070428009100029

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