Quantum-chemical investigation of the structure of 1,3,2-oxazaborinanes

被引：0
|
作者：
Kuznetsov, V.V. [1 ]
Alekseeva, Y.A. [1 ]
机构：
[1] Fiziko-Khimicheskij Inst., NAN Ukrainy, Odessa, Ukraine
来源：
Ukrainskij Khimicheskij Zhurnal | 2000年 / 66卷 / 11-12期
关键词：
Boron compounds - Calculations - Conformations - Enthalpy - Nuclear magnetic resonance spectroscopy;
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学科分类号：
摘要：
Semiempirical (AM 1) and nonempirical (STO-3G, 3-21G) methods were used for geometry optimized calculations of 1,3,2-oxazaborinane and its 5-methyl analog. Experimental and calculated NMR 1H vicinal coupling constants were compared. It was established that the 5-methyl derivative of 1,3,2-oxazaborinane exists in a sofa form with the equatorial orientation of the method group, and the appropriate value of ΔG° is 1.16 kcal/mol.
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页码：52 / 55
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