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Crystal Structure and Luminescence with Relative Principles Calculation of a New One-dimensional Zn(Ⅱ) Coordination Polymer 被引量:1
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作者 陈捷 张亨达 王帅华 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2017年第4期711-715,共5页
A new coordination polymer, namely [ZnBr(bmb)(Hbmb)]_n(1)(Hbmb = 3-benzoimidazol-1-yl-benzoic acid), has been synthesized through a hydrothermal method and characterized by single-crystal X-ray diffraction, el... A new coordination polymer, namely [ZnBr(bmb)(Hbmb)]_n(1)(Hbmb = 3-benzoimidazol-1-yl-benzoic acid), has been synthesized through a hydrothermal method and characterized by single-crystal X-ray diffraction, elemental analysis, infrared spectra, thermogravimetric analysis, and fluorescent characterization. The crystal structure is of triclinic system, space group P1 with a = 10.637(3), b = 11.660(3), c = 12.406(3) ?, α = 103.462(3), β = 105.144(3), γ = 110.513(3)o, V = 1298.5 ?~3, C_(28)H_(19)N_4O_4 ZnBr, Mr = 624.0, Z = 2, Dc = 1.588 g/cm^3, F(000) = 624, the final R = 0.0253 and w R = 0.0616 for 4385 observed reflections. The polymer features a chain-like structure and stabilizes itself by interchain hydrogen bonds to form a 2D supramolecular structure. 1 exhibits a strong blue emission with a fluorescent lifetime of 1.13 ns, and emitting mechanism of ligand-centered charge transition also was confirmed by the first-principle calculation. 展开更多
关键词 fluorescence 3-benzoimidazol-1-yl-benzoic acid first-principle calculation
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