Conformational analysis of 2-isopropyl-5-methyl-5-methoxymethyl-1,3,2-dioxaborinane

被引：0
|
作者：
O. Yu. Valiakhmetova
V. V. Kuznetsov
机构：
[1] Ufa State Petroleum Technological University,
[2] Ufa State Aviation Technical University,undefined
来源：
Russian Journal of Organic Chemistry | 2017年 / 53卷
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摘要：
Study of conformational transformations of 2-isopropyl-5-methyl-5-methoxymethyl-1,3,2-dioxaborinane using DFT approximation PBE/3ζ and the second order perturbation theory method RI-MP2/λ2 revealed beside the interconversion route sofa–sofa through a transition state corresponding to 2,5-twist form a number of local minima due to internal rotation of isopropyl and methoxymethyl substituents in sofa conformers. Over 88% of the molecules of the studied compound are present in a sofa form with the equatorially oriented CH2OCH3 group.
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页码：1678 / 1681
页数：3
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