Electron interactions in the (η2-C60)Pd[P(Ph2)C5H4]2Fe complex

被引：0
|
作者：
Bulusheva, L. G.
Okotrub, A. V.
Bashilov, V. V.
Sokolov, V. I.
机构：
[1] Russian Acad Sci, AV Nikolaev Inst Inorgan Chem, Siberian Branch, Novosibirsk 630090, Russia
[2] Russian Acad Sci, AN Nesmeyanov Inst Organoelement Cpd, Moscow 119991, Russia
来源：
RUSSIAN CHEMICAL BULLETIN | 2005年 / 54卷 / 12期
关键词：
fullerene C-60; metal complexes; electronic structure; quantum chemical calculations; B3LYP method; X-ray emission spectra;
D O I：
10.1007/s11172-006-0184-4
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The electronic structure of the (eta(2)- C-60)Pd[P(Ph-2)C5H4](2)Fe complex was calculated by the "hybrid" B3LYP method. Comparison of the experimental X-ray emission C-K alpha spectrum and theoretical spectrum of the compound demonstrated that the electron interactions between the C-60 core, palladium atom, and organometallic fragment are described correctly in the framework of the quantum chemical method used. The electronic structure of the organometallic fullerene complex can be presented as a set of blocks of orbitals corresponding to different types of chemical bond.
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页码：2730 / 2734
页数：5
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