Relation between bond order and delocalization index of QTAIM

被引：108
作者：
Firme, Caio L. [1 ]
Antunes, O. A. C. [1 ]
Esteves, Pierre M. [1 ]
机构：
[1] Univ Fed Rio de Janeiro, Inst Quim, BR-21941909 Rio De Janeiro, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 2009年 / 468卷 / 4-6期
关键词：
ELECTRON DELOCALIZATION; MOLECULAR-STRUCTURE; AROMATIC-MOLECULES; TOPOLOGICAL THEORY; FRACTIONAL ORDER; HARTREE-FOCK; MP2; ENERGY; ATOMS; DENSITY; REACTIVITY;
D O I：
10.1016/j.cplett.2008.12.004
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 formal bond order is half the difference between the number of bonding and anti-bonding electrons. The relation between delocalization index (DI) from QTAIM and formal bond order is linear for CC, NN, GeGe, C-Si, C-Ge and CN bonds. The electronegativity is closely related with the correspondence between the DI and the formal bond order for the CC, NN and GeGe bonds. By using the electronegativity of C, N and Ge atoms, it was obtained a general relation between the formal bond order and the DI for CC, NN and GeGe atomic pairs. (C) 2008 Elsevier B. V. All rights reserved.
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页码：129 / 133
页数：5
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