Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project me...Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project method under the DFT framework and the effect of nonorthogonality between magnetic α and β orbitals in the broken symmetry solution. The result indicates that using SV/SVP basis sets in the calculation of Gaussian 98 is much better than using LanL2DZ pseudo potential function in above system. It is interesting that calculated J value is quite near to the experimental value in the studies of magnetic susceptibility.展开更多
A layered inner tunnel supramolecular compound 1, [(CuI) 2( o phen) 2], was hydrothermally synthesized and structurally characterized by X ray crystal diffraction. It crystallizes in triclinic system, space group P 1 ...A layered inner tunnel supramolecular compound 1, [(CuI) 2( o phen) 2], was hydrothermally synthesized and structurally characterized by X ray crystal diffraction. It crystallizes in triclinic system, space group P 1 with a =0.775 9(2) nm, b =0.907 0(2) nm, c =0.918 94(10) nm, α =96 306(14)°, β = 104.567(16)°, γ =109.421(19)°, V =0.576 8(2) nm 3, Z=1, R=0.034 8, wR =0.092 0.展开更多
文摘Magnetic coupling constants J between Cu ions and spin density map for a binuclear complex Cu2(2,2′ bpy)2(4,4′ bpy)2L2 have been calculated by the combination of the broken symmetry approach with the spin project method under the DFT framework and the effect of nonorthogonality between magnetic α and β orbitals in the broken symmetry solution. The result indicates that using SV/SVP basis sets in the calculation of Gaussian 98 is much better than using LanL2DZ pseudo potential function in above system. It is interesting that calculated J value is quite near to the experimental value in the studies of magnetic susceptibility.
文摘A layered inner tunnel supramolecular compound 1, [(CuI) 2( o phen) 2], was hydrothermally synthesized and structurally characterized by X ray crystal diffraction. It crystallizes in triclinic system, space group P 1 with a =0.775 9(2) nm, b =0.907 0(2) nm, c =0.918 94(10) nm, α =96 306(14)°, β = 104.567(16)°, γ =109.421(19)°, V =0.576 8(2) nm 3, Z=1, R=0.034 8, wR =0.092 0.
