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| 异核金属多重键配合物Cp_2MM'(μ-C_8H_8)的理论研究 | |
| 引用本文： | 刘楠楠,丁益宏,刘树萍.异核金属多重键配合物Cp_2MM'(μ-C_8H_8)的理论研究[J].高等学校化学学报,2014,35(2):319-324. |
| 作者姓名： | 刘楠楠 丁益宏 刘树萍 |
| 作者单位： | 1. 哈尔滨商业大学化学中心, 哈尔滨 150076; 2. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130021 |
| 基金项目： | 国家自然科学基金（批准号：21301041,21273093,21073074）资助. |
| 摘 要： | 研究了双核金属多重键配合物Cp2MM'(μ-C8H8)(MM'=ScMn,TiCr,ScCo,TiFe,VMn,VV,CrCr)的结构和成键模式.计算结果表明,对于28价电子体系,Cp2V2(μ-C8H8)基态为含V-V三重键的三态构型,其等电子体Cp2TiCr(μ-C8H8)为Ti-Cr四重键的单态,等电子体Cp2ScMn(μ-C8H8)为Sc-Mn三重键的单态.对于30价电子体系,Cp2Cr2(μ-C8H8)基态为含Cr-Cr三重键的单态,等电子体Cp2VMn(μ-C8H8)为含V-Mn单键的三态,等电子体Cp2ScCo(μ-C8H8)和Cp2TiFe(μ-C8H8)为含Sc-Co和Ti-Fe双键的单态.在三态Cp2MM'(μ-C8H8)中,两个金属原子多为17电子构型,而单态结构中两种金属原子多分别为16和18电子构型. |
| 关 键 词： | 金属多重键 电子规则 CpV(μ-CH) CpCr(μ-CH) |
| 收稿时间： | 2013-10-11 |
Theoretical Study on the Heteronuclear Metal-metal Multiple Bond Complexes Cp2MM’(μ-C8H8) |
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| LIU Nannan,DING Yihong,LIU Shuping.Theoretical Study on the Heteronuclear Metal-metal Multiple Bond Complexes Cp2MM’(μ-C8H8)[J].Chemical Research In Chinese Universities,2014,35(2):319-324. | |
| Authors: | LIU Nannan DING Yihong LIU Shuping |
| Institution: | 1. Chemistry Center, Harbin University of Commerce, Harbin 150076, China; 2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China |
| Abstract: | The structure and bonding of the heteronuclear metal-metal multiple bond complexes Cp2MM'(μ-C8H8)(MM'=ScMn, TiCr, ScCo, TiFe, VMn) were theoretically studied. The calculated results shows that: (1) for the 28 ve systems, the ground-state of Cp2V2(μ-C8H8) is triplet state with V-V triple bond, the isoelectronic Cp2TiCr(μ-C8H8) is singlet state with Ti-Cr quadruple bond, and the isoelectronic species Cp2ScMn(μ-C8H8) is singlet state with Sc-Mn triple bond. (2) For the 30 valence electron systems, the ground-states of Cp2Cr2(μ-C8H8) is singlet state with Cr-Cr triple bond, the isoelectronic species Cp2VMn(μ-C8H8) is triplet state with V-Mn single bond, while the isoelectronic species Cp2ScCo(μ-C8H8) and Cp2TiFe(μ-C8H8) are singlet states with double metal-metal bond. In the triplet state of Cp2MM'(μ-C8H8), 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. |
| Keywords: | Metal-metal multiple bond 18-Electron 2V2(&mu Cp2V2(&mu" target="_blank">-C8H8)')" href="#">Cp2V2(&mu -C8H8) 2Cr2(&mu Cp2Cr2(&mu" target="_blank">-C8H8)')" href="#">Cp2Cr2(&mu -C8H8) |
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