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题名: The peculiar electronic structure of the di-metallocene: The evidence for the stability and the character of metal-metal bond
作者: Wang, Hongming;  Yang, Chuanlu;  Wan, Boshun;  Han, Ke-Li
刊名: JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
发表日期: 2006
卷: 5, 页:461-473
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Quantum chemical density functional theory (DFT) calculations using B3LYP and BP86 functionals have been carried out for the di-metallocene complexes. The equilibrium geometries and the bond characters have been reported. The calculations of Cp2Zn2, Cp2Cd2 and Cp2Hg2 demonstrate that the di-metallocene complexes slightly favor D-5h conformations for the free molecules, where Cp is C5H5. The predicted Cd-Cd distance of 2.723 angstrom and Hg-Hg distance of 2.826 angstrom are indicative of substantial Cd-Cd and Hg-Hg bonds. In this work, we have reported DFT MO energy level diagrams for the di-metallocene complexes. The strong interaction between Cp and Zn atoms is mainly due to the pi orbital of the Cp and the s and dz(2) orbitals of the Zn atom. The metal-metal bonds were studied in detail. The results indicated that there are two 6, one Q and two pi interactions between five d orbitals and one a interaction between s orbitals of the two metal atoms. The electron configurations are pictured as sigma(2)(1)pi(4)delta*(4)pi*(4)sigma(1)*(2)sigma(2)(2), and so the bond order is determined by the molecular orbital theory, which is in agreement with the NBO analysis that shows that each metal atom has one covalent bond (to the other metal atom) and a nearly pure s character of metal-metal bonds. At last, from the behavior of the HOMO and HOMO-LUMO gap, the order of the stability of those di-metallocene complexes is Cp2Zn2 > Cp2Cd2 > Cp2Hg2.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  MAIN-GROUP ELEMENTS ;  ZN-ZN BOND ;  MOLECULAR CALCULATIONS ;  CORRELATION-ENERGY ;  CRYSTAL-STRUCTURE ;  BASIS SETS ;  COMPLEXES ;  DENSITY ;  LIGAND
语种: 英语
WOS记录号: WOS:000240319000015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140104
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian, Peoples R China
2.Yantai Normal Univ, Dept Phys, Yantai 264025, Peoples R China

Recommended Citation:
Wang, Hongming,Yang, Chuanlu,Wan, Boshun,et al. The peculiar electronic structure of the di-metallocene: The evidence for the stability and the character of metal-metal bond[J]. JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY,2006,5:461-473.
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