Phosphorane-iminato complexes of transition metals with heterocubane structure: A computational study

被引：17

作者：

Sundermann, A ^{[1
]}

Schoeller, WW ^{[1
]}

机构：

[1] Univ Bielefeld, Fak Chem, D-33501 Bielefeld, Germany

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2000年 / 122卷 / 19期

关键词：

D O I：

10.1021/ja992850o

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structure of phosphorane-iminato complexes of transition metals is studied by means of ab initio/DFT methods. Accordingly, the transition metal nitrogen bond is best described as an ionic interaction between a transition metal complex fragment and the strongly polarized NPH3- ligand. By elaborate MCSCF calculations a weak antiferromagnetic coupling of the four transition metal centers in the cubane core is predicted. This coupling can be represented by a simple Heisenberg Hamiltonian.

引用

页码：4729 / 4734

页数：6

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