物理化学学报 >> 2007, Vol. 23 >> Issue (05): 743-745.doi: 10.3866/PKU.WHXB20070523

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含平面配位碳的过渡金属烃配合物MnHnC密度泛函理论研究

李思殿; 郭巧凌; 苗常青; 任光明   

  1. 忻州师范学院化学系, 材料科学研究所, 山西 忻州 034000; 太原师范学院化学系, 太原 030001
  • 收稿日期:2006-09-11 修回日期:2006-12-06 发布日期:2007-04-28
  • 通讯作者: 李思殿 E-mail:lisidian@yahoo.com

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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摘要： 用密度泛函理论研究了含平面配位碳中心的过渡金属配合物MnHnC(n=4, M=Ni, Pd, Pt; n=5, M=Cu, Ag, Au)的结构和稳定性, 发现平面四配位碳满足八隅律规则, 而平面五配位碳与过渡金属配体形成部分离子键. 同时讨论了形成含两个或多个平面四配位碳中心的链状配合物M2n+2H2n+2Cn的可能性.

关键词: 密度泛函理论, 平面配位碳, 过渡金属, 烃几何结构, 电子结构

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

MSC2000: 

  • O641