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A Novel Class of Aromatic Compounds: Metal‐Centered Planar Cations [Fe(Sb 5 )] + and [Fe(Bi 5 )] +
Author(s) -
Lein Matthias,
Frunzke Jan,
Frenking Gernot
Publication year - 2003
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200390336
Subject(s) - singlet state , chemical shift , atomic orbital , chemistry , crystallography , electronic structure , ligand (biochemistry) , metal , molecule , computational chemistry , electron configuration , quantum chemical , chemical bond , aromaticity , electron , atomic physics , physics , organic chemistry , quantum mechanics , biochemistry , receptor , excited state
Iron enters the pentagon : Quantum chemical calculations using gradient‐corrected DFT predict that the cations [Fe(Sb 5 )] + and [Fe(Bi 5 )] + in the electronic singlet state have planar ( D 5 h ) 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 57 Fe NMR chemical shifts indicate extremely high deshielding of the metal nucleus.