Energy partitioning analysis of the chemical bonds in mer-Mq3 (M = AlIII, GaIII, InIII, TlIII)

被引：0
|
作者：
Cui, Ruihai [1 ,2 ]
Zhang, Jingping [3 ]
机构：
[1] Harbin Inst Technol, Dept Appl Chem, Harbin 150001, Peoples R China
[2] Harbin Univ, Dept Chem, Harbin, Peoples R China
[3] Northeast Normal Univ, Fac Chem, Changchun, Peoples R China
来源：
COMPUTATIONAL SCIENCE - ICCS 2007, PT 2, PROCEEDINGS | 2007年 / 4488卷
关键词：
energy partitioning analysis; Mq3; FMO distribution fashion;
D O I：
暂无
中图分类号：
TP301 [理论、方法];
学科分类号：
081202 ;
摘要：
Geometries of ground states of mer-tris(8-hydroxyquinolinato)metal (Mq3, M=Al3+, Ga3+, In3+, Tl3+) are optimized by B3LYP/6-31G(d) methods. The bonding interactions between the metal fragment Mq2 and each single ligand q have been analyzed with the energy decomposition scheme. The calculated results suggest that the HOMO and LUMO distribution fashion can be simply traced back to the lowest electrostatic attractive and highest orbital interaction energy between fragments A-quinolate ligand and Mq2 and B-ligand and Mq2, respectively.
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页码：331 / +
页数：2
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