LAPLACIAN OF CHARGE-DENSITY FOR BINUCLEAR COMPLEXES - THE METAL-METAL BOND IN THE RH-2(4+) UNIT

被引：29

作者：

BO, C ^{[1
]}

POBLET, JM ^{[1
]}

BENARD, M ^{[1
]}

机构：

[1] UNIV STRASBOURG 1,CHIM QUANT LAB,CNRS,ER 139,INST LEBEL,F-67070 STRASBOURG,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 169卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(90)85171-8

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 Laplacian of the charge density has been computed for models of the binuclear complexes Rh2(tcl)4 (1) and Rh2(tcl)4CO (2), with tcl=thiocaprolactamate. The inner-valence shell charge concentration (i-VSCC) of the rhodium atom exhibits eight maxima in agreement with the pattern predicted by the crystal field theory assumptions. The rhodium-rhodium bond in complexes 1 and 2 is not characterized by large accumulations of charge between both metals. As previously suggested by electron deformation density analysis, the metal-metal bond does not behave like usual covalent bonds. The analysis of Laplacian charge-density maps suggests a weakening of the rhodium-rhodium bond induced by axial CO coordination. © 1990.

引用

页码：89 / 96

页数：8

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