Chemistry of Heterocyclic Compounds

, Volume 35, Issue 8, pp 928–934 | Cite as

Conformational analysis of substituted 1,3,2-oxazaborinanes

  • V. V. Kuznetsov


The empirical (MM2) and semiempirical (AM1, MNDO) methods were used to calculate the energy of unsubstituted and 2-, 3-, 5-, 3,5-, and 2,3,5-substituted 1,3,2-oxazaborinanes with complete geometrical optimization. The major minimum on the potential energy surface corresponds to the sofa conformation. The number of other local minima relates to the half-chair and 1,4-, 3,6-, and 2,5-twist conformations. The experimental ΔG0 value for 5-methyl group on the C(5) carbon atom was determined by comparisom of calculated and experimental spin-spin coupling constants.


Organic Chemistry Carbon Atom Potential Energy Energy Surface Local Minimum 
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© Kluwer Academic/Plenum Publishers 1999

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  • V. V. Kuznetsov

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