论文部分内容阅读
A new metal-organic coordination polymer [Zn(pzdc)(mbix)]_n·nH_2O(H_2pzdc = pyrazine-2,3- dicarboxylic acid, mbix = 1,3-bis(imidazol-1-ylmethyl)-benzene) 1 has been hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in monoclinic system, space group P2_1/n with a = 8.5519(6), b = 14.8764(10), c = 16.4108(11) ?, β = 103.4520(10)o, V = 2030.5(2) ?~3, C_(20)H_(18)N_6O_5Zn, M_r = 487.77, D_c = 1.596 g/cm~3, F(000) = 1000, Z = 4, μ(MoK α) = 1.257 mm~(-1), the final R = 0.0260 and w R = 0.0706 for 3445 observed reflections(I > 2σ(I)). The structure of 1 exhibits a one-dimensional chain-like structure. In addition, natural bond orbital(NBO) analysis was performed by the PBE0/LANL2DZ method in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Zn(Ⅱ) ion.
A new metal-organic coordination polymer [Zn (pzdc) (mbix)] n nH 2 O (H_2pzdc = pyrazine-2,3- dicarboxylic acid, mbix = 1,3-bis was hydrothermally synthesized and structurally characterized by elemental analysis, IR, TG, fluorescence spectrum and single-crystal X-ray diffraction. Yellow crystals crystallize in monoclinic system, space group P2_1 / n with a = 8.5519 (6), b = 14.8764 ), C = 16.4108 (11) ?, β = 103.4520 (10) o, V = 2030.5 (2)? ~ 3, C 20 H 18 N 6O 5Zn, M_r 487.77 and D c 1.596 g / cm 3 , F (000) = 1000, Z = 4, μ (MoK α) = 1.257 mm -1, the final R = 0.0260 and w R = 0.0706 for 3445 observed reflections (I> 2σ (I)). The addition of natural bond orbital (NBO) was performed by the PBE0 / LANL2DZ method in Gaussian 03 Program. The calculation results show obvious covalent interaction between the coordinated atoms and Zn ( Ⅱ) ion.