Analysis of the delocalization in the topological theory of chemical bond

被引：169

作者：

Noury, S ^{[1
]}

Colonna, F ^{[1
]}

Savin, A ^{[1
]}

Silvi, B ^{[1
]}

机构：

[1] Univ Paris 06, Chim Theor Lab, F-75252 Paris 05, France

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1998年 / 450卷 / 1-3期

关键词：

delocalization; chemical bond; topological theory;

D O I：

10.1016/S0022-2860(98)00413-X

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：

The topological analysis of the gradient field of the electron localization function provides a convenient theoretical framework for the partition of the molecular space into basins of attractors having a clear chemical meaning. The basin populations are evaluated by integrating the one-electron density over the basins. The variance of the basin population provides a measure of the delocalization. The behavior of the core C(X) and protonated valence basins V(X, H) populations have been investigated. The analysis of the population variance in terms of cross-contributions is presented for aromatic and antiaromatic systems, hypervalent molecules and hydrogen-bonded complexes. For hypervalent molecules this analysis emphasizes the importance of the ionic resonance structures. (C) 1998 Elsevier Science B.V.

引用

页码：59 / 68

页数：10

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