Density functional theory（DFT） calculations unambiguously verify that there is little or no direct metalmetal bonding in the dinuclear copper（I） benzamidinate complex [Cu2（LRW）2]（2）{LRR=[PhC（NR）（NR＇）]-（R...Density functional theory（DFT） calculations unambiguously verify that there is little or no direct metalmetal bonding in the dinuclear copper（I） benzamidinate complex [Cu2（LRW）2]（2）{LRR=[PhC（NR）（NR＇）]-（R= 2,6-iPr2C6H3, R＇=SiMe3）} with a short Cu-Cu distance[0.24454（4） nm].展开更多
Having been designed via bottom-up strategy based on density functional theory（DFT） calculations, a complex of ytterbium（II） with pyridyl amido ligand was successfully synthesized by one-pot reaction in laboratory...Having been designed via bottom-up strategy based on density functional theory（DFT） calculations, a complex of ytterbium（II） with pyridyl amido ligand was successfully synthesized by one-pot reaction in laboratory, DFT calculation shows that pyridyl amido ligands can stabilize the complex via steric and electron effect. This success in integrating computation with synthesis will inspire more explorations in the development of a new complex in lanthanide chemistry.展开更多
基金Supported by the National Natural Science Foundation of China（No.21201006）, the Special Research Fund for the Doctoral Program of Higher Education of China（No.26920123415120002） and the Fund of the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry of China（No.2012-27）.Acknowledgements We thank Prof ZHANG Hongjie（Changchun Institute of Applied Chemistry, Chinese Academy of Sciences） for his helpful suggestions.
文摘Density functional theory（DFT） calculations unambiguously verify that there is little or no direct metalmetal bonding in the dinuclear copper（I） benzamidinate complex [Cu2（LRW）2]（2）{LRR=[PhC（NR）（NR＇）]-（R= 2,6-iPr2C6H3, R＇=SiMe3）} with a short Cu-Cu distance[0.24454（4） nm].
基金Supported by the National Natural Science Foundation of China（No.21201006）, the Natural Foundation of Anhui Province of China（No.1208085QB27）, the Special Research Fund for the Doctoral Program of Higher Education, China （No.26920123415120002） and the Fund of the State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, China （No.2012-27）.Acknowledgement We thank Prof ZHANG Hongjie（Changchun Institute of Applied Chemistry, Chinese Academy of Sciences） for his helpful suggestions.
文摘Having been designed via bottom-up strategy based on density functional theory（DFT） calculations, a complex of ytterbium（II） with pyridyl amido ligand was successfully synthesized by one-pot reaction in laboratory, DFT calculation shows that pyridyl amido ligands can stabilize the complex via steric and electron effect. This success in integrating computation with synthesis will inspire more explorations in the development of a new complex in lanthanide chemistry.
