Electron density Laplacian and halogen bonds

被引：0
|
作者：
Vincent Tognetti
Laurent Joubert
机构：
[1] Normandy Univ.,
[2] COBRA UMR 6014 & FR 3038,undefined
[3] Université de Rouen,undefined
[4] INSA Rouen,undefined
[5] CNRS,undefined
来源：
Theoretical Chemistry Accounts | 2015年 / 134卷
关键词：
Electron density Laplacian; Halogen bonds; σ-Holes; Lump–hole interactions; Bader’s atoms-in-molecules theory; Interacting quantum atoms;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
In this paper, we discuss the physical meaning of the electron density Laplacian values in the valence region of halogen atoms and its relevance for the interpretation of halogen bonds formation. To this aim, formal relationships between Laplacian, electrostatic potential and molecular energies are derived, in particular within the framework of Bader’s atoms-in-molecules theory. Simple one-dimensional models are finally provided to illustrate the semiquantitative usefulness of such tools.
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