Triple-Decker Transition-Metal Complexes (CnHn)M(B6C)M(CnHn) (M = Fe, Ru, Mn, Re; n = 5, 6) Containing Planar Hexacoordinate Carbon Atoms

✍ Scribed by Si-Dian Li; Chang-Qing Miao; Guang-Ming Ren; Jin-Chang Guo

• Publisher: John Wiley and Sons
• Year: 2006
• Tongue: English
• Weight: 260 KB
• Volume: 2006
• Category: Article
• ISSN: 1434-1948
• DOI: 10.1002/ejic.200600118

✦ Synopsis

Abstract

A density functional theory investigation is presented in this work on a new class of triple‐decker complexes (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) containing almost perfect planar hexacoordinate carbon atoms and other planar hexacoordinate nonmetals at the centers of the B~6~X middle‐deckers. Effective d–π coordination interactions between the partially filled 3d orbitals of the transition‐metal center and the delocalized π orbitals of the three parallel ligands maintain the stabilities of these triple‐decker complexes. The strong IR absorption peaks of (C~n~H~n~)M(B~6~X)M(C~n~H~n~__) complexes mainly originate from the in‐plane and off‐plane vibrations of their planar hexacoordinate nonmetal centers. The results obtained in this work provide a possible new approach to characterize planar hexacoordinate carbon‐containing systems in future experiments and expand the structural domain of transition‐metal complexes by introducing inorganic B~6~X middle‐deckers into traditional sandwich‐type structures. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2006)