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Conformational analysis of 2,4-dialkyl-1,3,2-dioxaborinanes

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Chemistry of Heterocyclic Compounds Aims and scope

Computer modeling using the quantum-chemical empirical MM+ method and nonempirical RHF//6-31G(d), MP2//6-31G(d), and, in individual cases, RHF//3-21G methods was employed to study the potential energy surface of 2,4-dialkyl-1,3,2-dioxaborinanes. The optimal geometry and 1H NMR spectral data gave values for ∆G 0 of the methyl and hexyl substituents at C-4 of the heterocyclic ring equal to 0.6 and 1.6 kcal/mol, respectively.

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Authors and Affiliations

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

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

  2. Institute of Molecular and Crystal Physics, Ufa Scientific Center of the Russian Academy of Sciences, Ufa, 450054, 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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Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 8, pp. 1245-1250, August, 2010.

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Valiakhmetova, O.Y., Bochkor, S.A. & Kuznetsov, V.V. Conformational analysis of 2,4-dialkyl-1,3,2-dioxaborinanes. Chem Heterocycl Comp 46, 1006–1010 (2010). https://doi.org/10.1007/s10593-010-0615-x

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  • DOI: https://doi.org/10.1007/s10593-010-0615-x

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