A density function theory investigation on sandwich-type heavy transition metal complexes (B6C)(2)M containing planar hexacoordinate carbons

作者：Li Si Dian^*; Ren Guang Ming; Miao Chang Qing; Li Dong Dong

来源：Chemical Journal of Chinese Universities, 2007, 28(1): 129-131.

• density function theory
• transition metal sandwich-type complex
• geometrical structure
• electronic structure
• bonding characteristic

A density functional theory(DFT) investigation on VIIIB second- and third-row transition metal complexes(B6X)(2)M (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 6 pi B6C2- 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 WBIPhc approximate to 4 and WBIPhN approximate to 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.

• 出版日期2007-1-10
• 单位忻州师范学院