高等学校化学学报Issue(2)：319-324,6.DOI:10.7503/cjcu20130994
异核金属多重键配合物Cp2 MM'（μ-C8 H8）的理论研究
Theoretical Study on the Heteronuclear Metal-metal Multiple Bond Complexes Cp2 MM'(μ-C8 H8)
摘要
Abstract
The structure and bonding of the heteronuclear metal-metal multiple bond complexes Cp2 MM’(μ-C8 H8 ) ( MM’=ScMn, TiCr, ScCo, TiFe, VMn) were theoretically studied. The calculated results shows that: ( 1 ) for the 28 ve systems, the ground-state of Cp2 V2 (μ-C8 H8 ) is triplet state with V-V triple bond, the isoelectronic Cp2 TiCr (μ-C8 H8 ) is singlet state with Ti-Cr quadruple bond, and the isoelectronic species Cp2 ScMn(μ-C8 H8 ) is singlet state with Sc-Mn triple bond. (2) For the 30 valence electron systems, the ground-states of Cp2 Cr2 (μ-C8 H8 ) is singlet state with Cr-Cr triple bond, the isoelectronic species Cp2 VMn(μ-C8 H8 ) is triplet state with V-Mn single bond, while the isoelectronic species Cp2 ScCo(μ-C8 H8 ) and Cp2 TiFe (μ-C8 H8 ) are singlet states with double metal-metal bond. In the triplet state of Cp2 MM’(μ-C8 H8 ) , the two metal atoms are generally 17-electron configuration, while in the singlet state, the two metal atoms are generally respectively 16-and 18-electron configuration.关键词
金属多重键/18电子规则/Cp2 V2(μ-C8 H8 )/Cp2 Cr2(μ-C8 H8 )Key words
Metal-metal multiple bond/18-Electron/Cp2 V2(μ-C8 H8 )/Cp2 Cr2(μ-C8 H8 )分类
化学化工引用本文复制引用
刘楠楠,丁益宏,刘树萍..异核金属多重键配合物Cp2 MM'（μ-C8 H8）的理论研究[J].高等学校化学学报,2014,(2):319-324,6.基金项目
国家自然科学基金(批准号:21301041,21273093,21073074)资助.@@@@Supported by the National Natural Science Foundation of China(Nos.21301041,21273093,21073074) （批准号:21301041,21273093,21073074）
