Conformational analysis of substituted 1,3,2-oxazaborinanes

被引：0

作者：

Kuznetsov V.V. ^{[1
]}

机构：

[1] A. V. Bogatskii Institute of Physical Chemistry, National Academy of Sciences of Ukraine

来源：

Chemistry of Heterocyclic Compounds | 1999年 / 35卷 / 8期

关键词：

Organic Chemistry; Carbon Atom; Potential Energy; Energy Surface; Local Minimum;

D O I：

10.1007/BF02252160

中图分类号：

学科分类号：

摘要：

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. ©1999 KluwerAcademic/Plenum Publishers.

引用

页码：928 / 934

页数：6

共 50 条

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