QTAIM explanation of the anomeric effect in the O-C-O unit II: 2-Methoxyoxane and 2,2-dimethoxypropane

被引：19
|
作者：
Vila, Antonio [1 ]
Mosquera, Ricardo A. [1 ]
机构：
[1] Univ Vigo, Fac Quim, Dept Quim Fis, Vigo 36310, Galicia, Spain
来源：
CHEMICAL PHYSICS LETTERS | 2007年 / 443卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2007.06.054
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
QTAIM relative atomic populations and delocalization indices of the conformers of 2-methoxyoxane and 2,2-dimethoxypropane dissent from the view of the hyperconjugative model. In contrast, their evolutions are explained successfully on the basis of electron-clectron repulsions. The anomeric stabilization in these compounds is mainly due to the flow of electron density from the central hydrogens to carbons and oxygens. This electron transference is related to the number of H-C-O-1p gauche arrangements and, therefore, to the repulsions between lone pairs and central hydrogens. (c) 2007 Elsevier B.V. All rights reserved.
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页码：22 / 28
页数：7
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