Electronic Structure and Chemical Bonding of a Tetranuclear Neodymium Complex Nd_4O(OR)_4(NR'_2

• 作 者: 高松 黎乐民 徐光宪
• 机 构: Department of Chemistry Peking University,Beijing 100871,China,Department of Chemistry,Peking Univer
• 出 处: Journal of Rare Earths
• 发表日期: 1993年02期
• 关键词: bonding neodymium briefly apparent NR OR emphasis chemi valence orbital

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.

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 to zero, therefore there is no direct metal-metal bond between Nd atoms. The coordination number of Nd in the complex is is briefly.