THE LAPLACIAN OF CHARGE-DENSITY FOR BINUCLEAR COMPLEXES - A SCF STUDY OF V2 (MU-ETA-S-2(2))2(S2CH)4

被引：8

作者：

COSTAS, M ^{[1
]}

BO, C ^{[1
]}

POBLET, JM ^{[1
]}

机构：

[1] UNIV BARCELONA,DEPT QUIM,PC IMPERIAL TARRACO 1,E-43005 TARRAGONA,SPAIN

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 200卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)87037-P

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 the binuclear complex (V2(mu-etaS2)2(S2CH)4)-S-2. The inner-valence shell charge concentration of the vanadium atom exhibits four maxima. The Fermi hole distributions show the localized nature of the lone pairs of the ligand with a low penetration into the metal basin. The 3d electrons of vanadium also have a localized character. The Laplacian of the electron density as well as the Fermi hole distributions give support to the ligand field model for the metal-ligand interactions in organometallic chemistry.

引用

页码：8 / 14

页数：7

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