A Density Function Theory Investigation on Sandwich-type Heavy Transition Metal Complexes(B6C)2M Containing Planar Hexacoordinate Carbons

Chem. J. Chinese Universities

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A Density Function Theory Investigation on Sandwich-type Heavy Transition Metal Complexes(B₆C)₂M Containing Planar Hexacoordinate Carbons

LI Si-Dian, REN Guang-Ming, MIAO Chang-Qing, LI Dong-Dong

Department of Chemistry and Institute of Materials Science, Xinzhou Teachers College, Xinzhou 034000, China

Received:2006-02-20 Revised:1900-01-01 Online:2007-01-10 Published:2007-01-10
Contact: LI Si-Dian

Abstract

Abstract: A density functional theory(DFT) investigation on ⅧB second- and third-row transition metal complexes(B₆X)₂M(X＝C, N; M=Ru, Rh, Pd, Os, Ir, Pt) containing quasi-planar hexacoordinate carbon(PhC) or nitrogen(PhN) was presented in this work. The 6π B₆C^2- and B₆N^- units turned out to be effective aromatic ligands to coordinate ⅧB transition metal centers to form 18-electron staggered sandwich-type complexes, in which the colinear terminal PhCs(or PhNs) and the transition metal center M form the six-fold molecular axes of the systems. The planar hexacoordinate nonmetal centers X carrying approximately unitary negative charges follow the octet rule, with the Wiberg bond orders of WBI_PhC≈4 and WBI_PhN≈3. These theoretical predictions are expected to be confirmed in experiments to open a new branch of chemistry on planar hexacoordinate carbons and other nonmetals.

Key words: Density function theory, Transition metal sandwich-type complex, Geometrical structure, Electronic structure, Bonding characteristic

CLC Number:

O641

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LI Si-Dian, REN Guang-Ming, MIAO Chang-Qing, LI Dong-Dong. A Density Function Theory Investigation on Sandwich-type Heavy Transition Metal Complexes(B₆C)₂M Containing Planar Hexacoordinate Carbons[J]. Chem. J. Chinese Universities, doi: .

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A Density Function Theory Investigation on Sandwich-type Heavy Transition Metal Complexes(B₆C)₂M Containing Planar Hexacoordinate Carbons

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