A bimetallic oxalamidino complex of neodymium [（Cp＇＇）2Nd（NR）2C-C（NR＇）2Nd（Cp＇＇）2][Cp＇＇= η5-C5H3-1,3-（SiMe3）2, R=C6H11]（2） was obtained via reaction between Ndl2 and carbodiimide[RN：C：NR] （R=C6H1...A bimetallic oxalamidino complex of neodymium [（Cp＇＇）2Nd（NR）2C-C（NR＇）2Nd（Cp＇＇）2][Cp＇＇= η5-C5H3-1,3-（SiMe3）2, R=C6H11]（2） was obtained via reaction between Ndl2 and carbodiimide[RN：C：NR] （R=C6H11）（molar ratio 1：1） in tetrahydrofuran（THF） solution, followed by the addition of [KCp＇＇（THF）]（1）（molar ratio 1：2） at a low temperature through a reductive-coupling reaction with carbodiimide. The structure of the intermediate product was confirmed by means of elemental analysis, ^1H NMR and ^13C NMR. Characterization of the product by single crystal X-ray diffraction confirmed the diamidinate type of structure.展开更多
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
A new coordination polymer { [Zn2（dpb）z（bdc）2]· 1.3H20}n（1） was prepared under solvothermal condition using terephthalate（1,4-Hzbdc） as well as 1,3-dipyridyl benzene（l,3-dpb） as initiators. The complex ...A new coordination polymer { [Zn2（dpb）z（bdc）2]· 1.3H20}n（1） was prepared under solvothermal condition using terephthalate（1,4-Hzbdc） as well as 1,3-dipyridyl benzene（l,3-dpb） as initiators. The complex was characterized by means of infrared spectroscopy（IR）, thermogravimetric analysis（TGA）, powder X-ray diffraction（XRD） and X-ray single-crystal diffraction. The results indicate that complex 1 crystallizes in the monoclinic system with space group of P21/c. The.neighboring Zn（Ⅱ） ions are linked by ligand dpbto form infiniteLy meso-helical or zigzag chains, which are further connected to form a two-fold interpenetrated 3D framework, in which there exists strong hydrogen bonds（O--H...O） between the interpenetrated frameworks. In addition, the solid-state fluorescence behavior of complex 1 was also discussed.展开更多
By employing atomistic simulations based on an empirical potential model and a self-consistent-charge density-functional tight-binding method, the collision dynamics process of an energetic carbon ion impinging on the...By employing atomistic simulations based on an empirical potential model and a self-consistent-charge density-functional tight-binding method, the collision dynamics process of an energetic carbon ion impinging on the Stone-Wales defect in a single-walled carbon nanotube was investigated. The outwardly and inwardly displacement threshold energies for the primary knock-on atom in the Stone-Wales defect were calculated to be 24.0 and 25.0 eV, respectively. The final defect configuration for each case was a 5-1DB-T（DB=dangling bond） defect formed in the front surface of the nanotube. Moreover, the minimum incident energy of the projectile prompting the primary knock-on atom displacement was predicted to be 71.0 eV, and the time evolutions of the kinetic and potential energies of the projectile and the primary knock-on atom were both plotted to analyze the energy transfer process.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 Natural Science Foundation of Anhui Province, China（No.1308085QB34）, the Special Research Fund for the Doctoral Program of Higher Education, China （No.26920123415120002） and the Doctoral Starting-up Foundation of Xi＇an University of Science and Technology, China （No.2015 QDJ023）.Acknowledgements We thank Prof. ZHANG Hongkie in Changchun Institute of Applied Chemistry of Chinese Academy of Sciences for his helpful suggestions.
文摘A bimetallic oxalamidino complex of neodymium [（Cp＇＇）2Nd（NR）2C-C（NR＇）2Nd（Cp＇＇）2][Cp＇＇= η5-C5H3-1,3-（SiMe3）2, R=C6H11]（2） was obtained via reaction between Ndl2 and carbodiimide[RN：C：NR] （R=C6H11）（molar ratio 1：1） in tetrahydrofuran（THF） solution, followed by the addition of [KCp＇＇（THF）]（1）（molar ratio 1：2） at a low temperature through a reductive-coupling reaction with carbodiimide. The structure of the intermediate product was confirmed by means of elemental analysis, ^1H NMR and ^13C NMR. Characterization of the product by single crystal X-ray diffraction confirmed the diamidinate type of structure.
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the National Natural Science Foundation of China（No.21201006）, the Natural Science Foundation of Anhui Province, China（No.1308085QB34） and the Special Research Fund for the Doctoral Program of Higher Education, China （No.26920123415120002）.
文摘A new coordination polymer { [Zn2（dpb）z（bdc）2]· 1.3H20}n（1） was prepared under solvothermal condition using terephthalate（1,4-Hzbdc） as well as 1,3-dipyridyl benzene（l,3-dpb） as initiators. The complex was characterized by means of infrared spectroscopy（IR）, thermogravimetric analysis（TGA）, powder X-ray diffraction（XRD） and X-ray single-crystal diffraction. The results indicate that complex 1 crystallizes in the monoclinic system with space group of P21/c. The.neighboring Zn（Ⅱ） ions are linked by ligand dpbto form infiniteLy meso-helical or zigzag chains, which are further connected to form a two-fold interpenetrated 3D framework, in which there exists strong hydrogen bonds（O--H...O） between the interpenetrated frameworks. In addition, the solid-state fluorescence behavior of complex 1 was also discussed.
基金Supported by the National Natural Science Foundation of China（Nos. 11505003, 11505092）, the Natural Science Foundation of Anhui Province, China（No. 1608085 QA20）, the Postdoctoral Science Foundation of Anhui Province, China（No.2016B091） and the Introduced Doctor＇s Startup Fund from Anhui University of Science and Technology, China（No.ZX944）.
文摘By employing atomistic simulations based on an empirical potential model and a self-consistent-charge density-functional tight-binding method, the collision dynamics process of an energetic carbon ion impinging on the Stone-Wales defect in a single-walled carbon nanotube was investigated. The outwardly and inwardly displacement threshold energies for the primary knock-on atom in the Stone-Wales defect were calculated to be 24.0 and 25.0 eV, respectively. The final defect configuration for each case was a 5-1DB-T（DB=dangling bond） defect formed in the front surface of the nanotube. Moreover, the minimum incident energy of the projectile prompting the primary knock-on atom displacement was predicted to be 71.0 eV, and the time evolutions of the kinetic and potential energies of the projectile and the primary knock-on atom were both plotted to analyze the energy transfer process.
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.
