A novel class of aromatic compounds:: metal-centered planar cations [Fe(Sb5)]+ and [Fe(Bi5)]+

被引：84

作者：

Lein, M ^{[1
]}

Frunzke, J ^{[1
]}

Frenking, G ^{[1
]}

机构：

[1] Univ Marburg, Fachbereich Chem, D-35039 Marburg, Germany

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2003年 / 42卷 / 11期

关键词：

antimony; aromaticity; bond theory; density functional calculations; iron;

D O I：

10.1002/anie.200390336

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Iron enters the pentagon: Quantum chemical calculations using gradient-corrected DFT predict that the cations [Fe(Sb5)]+ and [Fe(Bi5)]+ in the electronic singlet state have planar (D5h) equilibrium geometries (see scheme). Analysis of the electronic structure shows that the molecules are metal-centered six-π-electron aromatic species with strong iron-ligand π bonds which involve the d(π) atomic orbitals of the Fe center and the degenerate π orbital of the ring. The calculated 57Fe NMR chemical shifts indicate extremely high deshielding of the metal nucleus.

引用

页码：1303 / 1306

页数：4

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