Nature of Chemical Interactions from the Profiles of Electron Delocalization Indices

被引：46
|
作者：
Garcia-Revilla, Marco [1 ]
Popelier, Paul L. A. [2 ,3 ]
Francisco, Evelio [1 ]
Martin Pendas, Angel [1 ]
机构：
[1] Univ Oviedo, Fac Quim, Dept Quim Fis & Analit, E-33006 Oviedo, Spain
[2] MIB, Manchester M1 7DN, Lancs, England
[3] Univ Manchester, Sch Chem, Manchester M13 9PL, Lancs, England
来源：
JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2011年 / 7卷 / 06期
关键词：
ENERGY DECOMPOSITION SCHEME; SPATIAL LOCALIZATION; QUANTUM-THEORY; REAL-SPACE; MOLECULES; BOND; ATOMS; DENSITY; DISTRIBUTIONS; EQUILIBRIUM;
D O I：
10.1021/ct2001842
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：
We analyze the behavior of the profiles of delocalization indices (DIs) between relevant pairs of atoms along reaction coordinates for a set of model chemical processes. A relationship between the topology of the DI and the nature of the underlying chemical change is reported. As shown, exponential shapes correspond to the traditional category of repulsive/nonbonded interactions, while sigmoidal profiles signal the formation/breaking of chemical links.
引用
收藏
页码：1704 / 1711
页数：8
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