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Analysis of the Conformational Composition of 2-Alkyl-4-phenyl-1,3,2-oxazaborinanes

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Chemistry of Heterocyclic Compounds Aims and scope

Abstract

The empirical MM2 and semiempirical AM1 methods were used to calculate the energy of model 2-methyl-4-phenyl-1,3,2-oxazaborinane with full optimization of the molecular geometry. Comparison of the experimental coupling constants for the 2-isobutyl analog and calculated coupling constants as well as the data for the relative energy of the individual conformers indicated that these compounds form a multicomponent equilibrium system containing sofa and a family of half-chair forms.

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Authors and Affiliations

  1. A. V. Bogatsky Physico-Chemical Institute, National Academy of Sciences of Ukraine, 270080, Odessa, Ukraine

    V. V. Kuznetsov, A. R. Kalyuskii & A. I. Gren

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  1. V. V. Kuznetsov
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  2. A. R. Kalyuskii
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  3. A. I. Gren
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Kuznetsov, V.V., Kalyuskii, A.R. & Gren, A.I. Analysis of the Conformational Composition of 2-Alkyl-4-phenyl-1,3,2-oxazaborinanes. Chemistry of Heterocyclic Compounds 37, 771–774 (2001). https://doi.org/10.1023/A:1011933800560

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