： 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
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
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.
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.
