分类： 化学 >> 物理化学 提交时间： 2017-11-05 合作期刊: 《结构化学》
摘要： A new metal-organic cadmium coordination polymer [Cd(pzdc)0.5(L)]n·nH2O (1, H2pzdc = pyrazine-2,3-dicarboxylic acid, HL = 3-(2-pyridyl)pyrazole) has been successfully synthesized under hydrothermal conditions. The structure has been determined by single-crystal X-ray diffraction analysis, elemental analyses, IR and fluorescence spectrum. Brown crystals crystallize in the orthorhombic system, space group Fdd2 with a = 11.2636(9), b = 38.296(3), c = 10.5795(8) Å, V = 4563.5(6) Å3, C11H9CdN4O3, Mr = 357.62, Dc = 2.082 g/cm3, μ(MoKα) = 1.924 mm-1, F(000) = 2800, Z = 16, the final R = 0.0169 and wR = 0.0443 for 2106 observed reflections (I > 2s(I)). It shows a two-dimensional network structure and extends into a three-dimensional supramolecular framework through π-π stacking interactions. Moreover, we analyzed Natural Bond Orbital (NBO) by using the PBE0/LANL2DZ method built in Gaussian 03 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Cd(II) ion.
分类： 化学 >> 物理化学 提交时间： 2017-11-05 合作期刊: 《结构化学》
摘要： A new Mn(II) complex, [Mn0.5(tdc)0.5(L)]2n (1, H2tdc = 2,5-thiophenedicarboxylic acid, L = 3-(2-pyridyl)pyrazole), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single-crystal X-ray diffraction analysis, elemental analyses, IR, TG and UV spectrum. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the orthorhombic system, space group Pnna with a = 11.5184(6), b = 16.8399(8), c = 11.7249(5) Å, V = 2274.26(19) Å3, Z = 4, Dc = 1.505 g/cm3, μ = 0.715 mm-1, Mr = 515.41, F(000) = 1052, the final R = 0.0336 and wR = 0.0802 with I > 2σ(I). It exhibits a one-dimensional zigzag-chain structure, which was stabilized through intermolecular C–H···O and intramolecular N–H···O hydrogen bonding interactions. Moreover, we analyzed Natural Bond Orbital (NBO) by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Mn(II) ion.
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