Conformational analysis of 2-methyl-1,3,2-dioxaborinane in the presence of a water molecule

被引：2
|
作者：
Valiakhmetova, O. Yu. [1 ]
Bochkor, S. A. [1 ]
Kuznetsov, V. V. [1 ,2 ]
机构：
[1] Ufa State Oil Tech Univ, Ufa 450062, Russia
[2] Russian Acad Sci, Ufa Sci Ctr, Inst Phys Mol & Crystals, Ufa 450001, Russia
来源：
RUSSIAN JOURNAL OF ORGANIC CHEMISTRY | 2009年 / 45卷 / 05期
关键词：
BORON-COMPOUNDS; EQUILIBRIUM; DERIVATIVES; ESTERS;
D O I：
10.1134/S1070428009050236
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
By means of nonempirical quantum-chemical approximations RHF//STO-3G, 3-21G, and 6-31G(d) conformational characteristics were studied of molecular associate of 2-methyl-1,3,2-dioxaborinane with water (1:1). A possibility of formation of two-types of complexes was demonstrated: with a donor-acceptor bond O -> B and with an intermolecular hydrogen bond OHaEuro broken vertical bar O. The calculated parameters of their relative stability and conformational behavior depend both on the reciprocal orientation of the molecules under investigation and on the concepts of the approximation used for the calculation.
引用
收藏
页码：783 / 787
页数：5
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