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A new coordination polymer, [Cd_2(NIPH)(L)_2(H_2O)]n(1, HL = 3-(2-pyridyl)pyrazole and H_2NIPH = 5-nitroisophthalic acid), has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis, thermogravimetric analysis and fluorescence spectrum analysis. Complex 1 belongs to the triclinic system, space group P1 with a = 8.9539(6), b = 11.6252(8), c = 12.2472(8) ?, α = 80.011(2), β = 80.3850(10), γ = 86.773(2)°, V = 1237.37(14) ?~3, Z = 2, D_c = 1.987 g/cm~3, μ = 1.780 mm~(-1), M_r = 740.25, F(000) = 724, the final R = 0.0295 and wR = 0.1015 with I > 2σ(I). Two H_2NIPH as monodentate and bidentate ligands and two L ligands link four Cd(Ⅱ) ions to form a tetranuclear subunit. Each pair of the tetranuclear subunits is bridged by NIPH ligands to yield a one-dimensional double-chain structure. Furthermore, the 1D chains are linked into a 3D supramolecular framework with hydrogen bonds and π-π interactions. In addition, we analyzed Natural Bond Orbital(NBO) in using the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results indicated the obvious covalent interaction between the coordinated atoms and Cd(Ⅱ) ion.
A new coordination polymer, [Cd_2 (NIPH) (L) _2 (H_2O)] n (1, HL = 3- (2-pyridyl) pyrazole and H_2NIPH = 5-nitroisophthalic acid), has been synthesized. The structure of complex 1 has been characterized by X-ray single-crystal diffraction, elemental analysis, IR spectrum analysis, thermogravimetric analysis and fluorescence spectrum analysis. Complex 1 belongs to the triclinic system, space group P1 with a = 8.9539 (6), b = 11.6252 , C = 12.2472 (8), α = 80.011 (2), β = 80.3850 (10), γ = 86.773 (2) °, V = 1237.37 (14) ~ 3, Z = 2 and D_c = 1.987 g (H) / cm ~ 3, μ = 1.780 mm -1, M_r = 740.25, F (000) = 724, the final R = 0.0295 and wR = 0.1015 with I> 2σ (I). Two H_2NIPH as monodentate and bidentate ligands and two L ligands link four Cd (II) ions to form a tetranuclear subunit. Each pair of the tetranuclear subunits is bridged by NIPH ligands to yield a one-dimensional double-chain structure. Furthermore, the 1D chains are linked into a 3D supramolecular framework with hydrogen bonds and π-π interac In addition, we analyzed Natural Bond Orbital (NBO) using the PBE0 / LANL2DZ method built in Gaussian 03 Program. The calculation shows that the obvious covalent interaction between the coordinated atoms and Cd (II) ion.