Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (05): 743-745.doi: 10.3866/PKU.WHXB20070523

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Investigation on Transition-Metal Hydrometal Complexes MnHnC with Planar Coordinate Carbon Centers by Density Functional Theory

LI Si-Dian; GUO Qiao-Ling; MIAO Chang-Qing; REN Guang-Ming   

  1. Institute of Materials Science, Department of Chemistry, Xinzhou Teachers University, Xinzhou 034000, Shanxi Province, P. R. China; Department of Chemistry, Taiyuan Teachers College, Taiyuan 030001, P. R. China
  • Received:2006-09-11 Revised:2006-12-06 Published:2007-04-28
  • Contact: LI Si-Dian E-mail:lisidian@yahoo.com

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Abstract: Planar coordinate carbon-centered transition-metal hydrometal complexes MnHnC (M=Ni, Pd, and Pt for n=4, and M=Cu, Ag, and Au for n=5) were predicted to be stable species by density functional theory. The result showed that the planar tetracoordinate carbon centers in M4H4C systems followed the octet rule while the planar pentacoordinate carbon centers in M5H5C form partially ionic bonds with their transition metal ligands. The possibility to form one-dimensional M2n+2H2n+2Cn or multi-dimensional chains containing double or multi planar tetracoordinate carbons was also investigated.

Key words: Density functional theory, Planar coordinate carbon, Transition-metal hydrometal, Geometrical structure, Electronic structure