期刊
CHEMICAL PHYSICS
卷 326, 期 2-3, 页码 401-408出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2006.02.032
关键词
QTAIM; lithium bonding; hydrogen bonding
Bader's atoms in molecules topological theory was employed to analyse the B3LYP/6-31 I ++G(3d2f,3p2d) electron distributions of several adducts that contain LiF. The results indicate significant differences between lithium bonding (LB) and hydrogen bonding (HB): (i) in spite of their larger stability, the charge density at the intermolecular critical points of LB complexes is about half of its value in the corresponding HB complexes, suggesting a dominant role of electrostatic interactions in the former; (ii) the Li atom in LB compounds is more shared between the base atom and the attached fluorine than hydrogen in HB complexes; and (iii) the Li atom gains electron charge from the hydrogens in all the complexes here studied, undergoing energetic stabilisation. (c) 2006 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据