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

页码：1704 / 1711

页数：8

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