Topological analysis of the electron density distribution functions of neutral 3d metal metallocenes

被引：12
|
作者：
Lyssenko, KA [1 ]
Golovanov, DG
Antipin, MY
机构：
[1] Russian Acad Sci, AN Nesmeyanov Organoelement Cpds Inst, Moscow 119991, Russia
[2] Russian Acad Sci, Higher Chem Coll, Moscow 125047, Russia
来源：
MENDELEEV COMMUNICATIONS | 2003年 / 05期
关键词：
D O I：
10.1070/MC2003v013n05ABEH001836
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Topological analysis of the electron density distribution functions for 3d metal neutral metallocenes M(C5H5)(2) (M = V, Cr, Mn, Fe, Co and Ni) on the basis of DFT calculation [B3PW91 functional and 6-311+G(d,p) basis set] has revealed that the chemical bonding pattern in the Fe, Ni, V, and Mn complexes corresponds to the eta(5)-type coordination of C5H5 ligands, while Co and Cr metallocenes are characterised by eta(1), eta(2) and eta(3)-coordination types, respectively.
引用
收藏
页码：209 / 211
页数：3
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