高等学校化学学报

高等学校化学学报

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含有平面六配位碳的第二及第三过渡系金属夹心配合物密度泛函理论研究

李思殿, 任光明, 苗常青, 李栋东   

  1. 忻州师范学院化学系材料科学研究所, 忻州 034000
  • 收稿日期:2006-02-20 修回日期:1900-01-01 出版日期:2007-01-10 发布日期:2007-01-10
  • 通讯作者: 李思殿

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   

  1. 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

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被引次数

9

摘要： 采用密度泛函方法研究了含有平面六配位碳(PhC)和平面六配位氮(PhN)的第二和第三过渡系金属夹心化合物(B6X)2M(X＝C, N; M=Ru, Rh, Pd, Os, Ir, Pt)的几何结构和电子性质. 具有6个π电子的B6C2-及B6N- 结构单元体是ⅧB 族过渡金属的良好配体, 它们与过渡金属中心M形成符合18 电子规则的交错型夹心化合物D6d(B6X)2M, 其中PhC(或 PhN) 与M共线, 形成体系的六重对称轴. 具有近似单位负电荷的非金属中心X满足八隅律规则, 其Wiberg键级约为WBIPhC≈4 及WBIPhN≈3.

关键词: 密度泛函理论, 过渡金属夹心化合物, 几何结构, 电子结构, 成键特性

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 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≈4 and WBIPhN≈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

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