BONDING OF ELECTRON-DEFICIENT THALLIUM-METAL CLUSTER COMPOUND

被引：0
|
作者：
KANG, S
机构：
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 1993年 / 14卷 / 02期
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O6 [化学];
学科分类号：
0703 ;
摘要：
Molecular orbital calculations at the extended Huckel level have been carried out for an electron deficient cluster, Tl3(FeL3)2(FeL4)3-3, where L=CO or H-. The LUMO, 2a2'', is destabilized by the secondary interaction of the LUMO with 1a2'' on (FeL3)2 fragment. This is one of six skeletal bonding orbitals which are associated with Tl-FeL3 bonds. Overlap population analysis has been applied to account for two kinds of Tl-Fe bonds. Replacement of the terminal C3v FeL4 by the C2v FeL4 units in cluster results in slight energy stabilization of the cluster.
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页码：191 / 195
页数：5
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