Electron density Laplacian and halogen bonds

被引：22
|
作者：
Tognetti, Vincent [1 ,2 ]
Joubert, Laurent [1 ,2 ]
机构：
[1] Normandy Univ, COBRA, UMR 6014, F-76821 Mont St Aignan, France
[2] Univ Rouen, INSA Rouen, CNRS, FR 3038, F-76821 Mont St Aignan, France
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2015年 / 134卷 / 07期
关键词：
Electron density Laplacian; Halogen bonds; sigma-Holes; Lump-hole interactions; Bader's atoms-in-molecules theory; Interacting quantum atoms; FUNCTIONAL THEORY; DUAL DESCRIPTOR; MOLECULES; ATOMS; PERSPECTIVE; DESIGN;
D O I：
10.1007/s00214-015-1685-8
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：
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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页数：10
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