| Electronic Structure and Chemical Bonding of a Tetranuclear Neodymium Complex Nd_4O(OR)_4(NR''''_2)_6 |
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| 引用本文： | 高松,黎乐民,徐光宪. Electronic Structure and Chemical Bonding of a Tetranuclear Neodymium Complex Nd_4O(OR)_4(NR''''_2)_6[J]. 中国稀土学报(英文版), 1993, 0(2) |
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| 作者姓名： | 高松 黎乐民 徐光宪 |
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| 作者单位： | Department of Chemistry Peking University，Beijing 100871，China，Department of Chemistry，Peking University，Beijing 100871，China，Department of Chemistry，Peking University，Beijing 100871，China |
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| 基金项目： | The project supported by the National Natural Science Foundation of China |
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| 摘 要： | The nonrelativistic DV-X_α-SCC method was used to study the electronic structure and chemi-cal bonding of tetranuclear neodymium complex Nd_4O(OR)_4(NR′_2)_6,with emphasis on the bonding charac-ter of the central μ_4-O atom and the four Nd atoms.The results of calculation show that the μ_4-O atom usesits sp~3 valence orbitals to contribute four O-Nd bonding MOs with character of multicenter bond apparent-ly.The Mulliken population analysis shows that the overlap population between Nd atoms is almost equal tozero,therefore there is no direct metal-metal bond between Nd atoms.The coordination number of Nd in thecomplex is discussed briefly.
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Electronic Structure and Chemical Bonding of a Tetranuclear Neodymium Complex Nd_4O(OR)_4(NR''''_2)_6 |
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| Gao Song Li Le-Min Xu Guang-Xian. Electronic Structure and Chemical Bonding of a Tetranuclear Neodymium Complex Nd_4O(OR)_4(NR''''_2)_6[J]. Journal of Rare Earths, 1993, 0(2) |
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| Authors: | Gao Song Li Le-Min Xu Guang-Xian |
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| Affiliation: | Gao Song Li Le-Min Xu Guang-Xian Department of Chemistry,Peking University,Beijing 100871,China |
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| Abstract: | |
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| Keywords: | Rare earth Tetranuclear neodymium complex Electronic structure Chemical bonding |
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