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Triple‐Decker Transition‐Metal Complexes (C n H n )M(B 6 C)M(C n H n ) (M = Fe, Ru, Mn, Re; n = 5, 6) Containing Planar Hexacoordinate Carbon Atoms (Eur. J. Inorg. Chem. 13/2006)
Author(s) -
Li SiDian,
Miao ChangQing,
Ren GuangMing,
Guo JinChang
Publication year - 2006
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.200690026
Subject(s) - hexacoordinate , chemistry , delocalized electron , crystallography , nonmetal , transition metal , atomic orbital , natural bond orbital , metal , carbon fibers , atom (system on chip) , chalcogen , density functional theory , stereochemistry , computational chemistry , physics , organic chemistry , catalysis , biochemistry , materials science , quantum mechanics , silicon , composite number , computer science , electron , composite material , embedded system
The cover picture shows the structure and IR spectrum of a novel triple‐decker complex (C 5 H 5 )Fe(B 6 C)Fe(C 5 H 5 ) obtained by density functional calculations. Similar results on a series of (C n H n )M(B 6 X)M(C n H n ) (M = Fe, Ru, Mn, Re; X = B, C, N; n = 5, 6) complexes containing planar hexacoordinate carbon or other nonmetal atoms at the centers of the B 6 X middle‐deckers were also obtained. Natural orbital analyses indicate that the nonmetal centers X follow the octet rule in these complexes, and effective d–π coordination interactions exist between the partially filled Fe 3d orbitals and the delocalized π orbitals of the three parallel ligands. This work provides strong theoretical evidence to facilitate future experimental characterization of the long‐sought planar hexacoordinate carbon atom and expands the structural domain of traditional sandwich‐type transition‐metal complexes. Details are discussed in the article by S.‐D. Li et al. on p. 2567 ff.