Homobinuclear complex （HCuL）2 （1） （H3L： N-3-carboxylsalicylidene-N＇-salicylaldehyde-1,2-diaminoethane） was obtained from self-organization of the reported complex HCuL, and its crystal structure was determined...Homobinuclear complex （HCuL）2 （1） （H3L： N-3-carboxylsalicylidene-N＇-salicylaldehyde-1,2-diaminoethane） was obtained from self-organization of the reported complex HCuL, and its crystal structure was determined through X-ray diffraction at room temperature. The crystal of complex 1 belongs to monolinic system, the space group Cc, a=2.5326（5） nm, b=0.88861（18） nm, c=1.3738（3） nm, β=96.95（3）°, Z=4, R1=0.0520, wR2=0.1185. （HCuL）2 is a dimeric molecule and has extended phenolic oxygen-bridged structure. In addition, using mononuclear complex HCuL as building blocks, Cu（Ⅱ）-Mg（Ⅱ）-Cu（Ⅱ） heterotrinuclear complex 2 was synthesized, and its crystal structure also has been determined by X-ray analysis. The crystal of complex 2 is of monoclinic system, space group Pc, a=1.1816（2） nm, b=1.5599（3） nm, c=1.9642 （4） nm, β=98.22°, Z=2, R1=0.0701, wR2=0.1498. Each dissymmetricai cell unit of complex 2 contains two heterotrinucler neutral molecules： {[CuL（H2O）]Mg[CuL（CH3OH）]} and {[CuL]Mg[CuL（H2O）]}.展开更多
The homobinuclear compound Mn2(CO)6(m-S2CPiPr3) has been prepared by the reaction of BrMn(CO)3(m-S2CPiPr3) with NaMn(CO)5 in refluxing THF, and its structure was determined by single-crystal X-ray diffraction. Crystal...The homobinuclear compound Mn2(CO)6(m-S2CPiPr3) has been prepared by the reaction of BrMn(CO)3(m-S2CPiPr3) with NaMn(CO)5 in refluxing THF, and its structure was determined by single-crystal X-ray diffraction. Crystallographic data: C16H21Mn2O6PS2, Mr = 514.30, triclinic, space group Pīwith a = 9.293(3), b = 9.443(3), c = 12.977(4) ? a = 83.633(5), b = 83.719(5), g = 73.399(5), V = 1081.1(6) ?, Z = 2, Dc = 1.580 g/cm3, m = 1.463 mm-1, F(000) = 524, the final R = 0.0330 and wR = 0.0729 for 2945 observed reflections with I > 2s(I). The crystal structure determination shows that the ligand can be described as a 2(S, S? chelate to one manganese and a 3(S, C, S? pseudoallyl to the other manganese bridging the MnMn bond asymmetrically.展开更多
A homobinuclear Cu(II) complex has been carried out with density functional theory(DFT) calculations at ROB3LYP/LanL2DZ level . The stabilities of the complex, the energies of the molecular orbitals, the atomic net ch...A homobinuclear Cu(II) complex has been carried out with density functional theory(DFT) calculations at ROB3LYP/LanL2DZ level . The stabilities of the complex, the energies of the molecular orbitals, the atomic net charges, the regularities of spin populations of electrons and the composition characteristics of some frontier molecular orbitals have been investigated. Some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.展开更多
： The homobinuclear complexes of Cu(II) and Ni(II) with N,N′-bis(3-Carboxyl salicyl aminal ethylene) oxalamide were synthesized, and characterized by elemental analysis, IR spectra, Uv-visible spectra, conductometry...： The homobinuclear complexes of Cu(II) and Ni(II) with N,N′-bis(3-Carboxyl salicyl aminal ethylene) oxalamide were synthesized, and characterized by elemental analysis, IR spectra, Uv-visible spectra, conductometry, thermogravimetry, and magnetic susceptibility measurement, which indicated the complexes own an oxalic amide bridge-linking structure. Room temperature magnetic moment data show that there are antiferromagnetic spin coupling through oxalic amide conjugated double bond, In DMF, the redox half wave potential of Cu(II) binuclear complexes have been measured by cyclic voltammetry, which proves that the Cu(II) complex has two redox waves.展开更多
基金Project supported by the Natural Science Foundation of Henan Province （No. 0311020800）.
文摘Homobinuclear complex （HCuL）2 （1） （H3L： N-3-carboxylsalicylidene-N＇-salicylaldehyde-1,2-diaminoethane） was obtained from self-organization of the reported complex HCuL, and its crystal structure was determined through X-ray diffraction at room temperature. The crystal of complex 1 belongs to monolinic system, the space group Cc, a=2.5326（5） nm, b=0.88861（18） nm, c=1.3738（3） nm, β=96.95（3）°, Z=4, R1=0.0520, wR2=0.1185. （HCuL）2 is a dimeric molecule and has extended phenolic oxygen-bridged structure. In addition, using mononuclear complex HCuL as building blocks, Cu（Ⅱ）-Mg（Ⅱ）-Cu（Ⅱ） heterotrinuclear complex 2 was synthesized, and its crystal structure also has been determined by X-ray analysis. The crystal of complex 2 is of monoclinic system, space group Pc, a=1.1816（2） nm, b=1.5599（3） nm, c=1.9642 （4） nm, β=98.22°, Z=2, R1=0.0701, wR2=0.1498. Each dissymmetricai cell unit of complex 2 contains two heterotrinucler neutral molecules： {[CuL（H2O）]Mg[CuL（CH3OH）]} and {[CuL]Mg[CuL（H2O）]}.
基金the National Natural Science Foundation of China (No.29672108)
文摘The homobinuclear compound Mn2(CO)6(m-S2CPiPr3) has been prepared by the reaction of BrMn(CO)3(m-S2CPiPr3) with NaMn(CO)5 in refluxing THF, and its structure was determined by single-crystal X-ray diffraction. Crystallographic data: C16H21Mn2O6PS2, Mr = 514.30, triclinic, space group Pīwith a = 9.293(3), b = 9.443(3), c = 12.977(4) ? a = 83.633(5), b = 83.719(5), g = 73.399(5), V = 1081.1(6) ?, Z = 2, Dc = 1.580 g/cm3, m = 1.463 mm-1, F(000) = 524, the final R = 0.0330 and wR = 0.0729 for 2945 observed reflections with I > 2s(I). The crystal structure determination shows that the ligand can be described as a 2(S, S? chelate to one manganese and a 3(S, C, S? pseudoallyl to the other manganese bridging the MnMn bond asymmetrically.
文摘A homobinuclear Cu(II) complex has been carried out with density functional theory(DFT) calculations at ROB3LYP/LanL2DZ level . The stabilities of the complex, the energies of the molecular orbitals, the atomic net charges, the regularities of spin populations of electrons and the composition characteristics of some frontier molecular orbitals have been investigated. Some results obtained may be useful as theoretical references for synthesis of the complex and the molecular assembly analysis.
文摘： The homobinuclear complexes of Cu(II) and Ni(II) with N,N′-bis(3-Carboxyl salicyl aminal ethylene) oxalamide were synthesized, and characterized by elemental analysis, IR spectra, Uv-visible spectra, conductometry, thermogravimetry, and magnetic susceptibility measurement, which indicated the complexes own an oxalic amide bridge-linking structure. Room temperature magnetic moment data show that there are antiferromagnetic spin coupling through oxalic amide conjugated double bond, In DMF, the redox half wave potential of Cu(II) binuclear complexes have been measured by cyclic voltammetry, which proves that the Cu(II) complex has two redox waves.
