| Synthesis,Crystal Structure,Magnetic Property and DFT Study of a Novel 2D Polymer [Cu(pdc)(bpy)]·H_2O |
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| 作者姓名： | 郭瑞 齐西伟 谢承志 钟炳文 刘宣文 张跃宏 苏娜 |
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| 作者单位： | [1]Hebei Provincial Laboratory of Dielectric and Electrolyte Materials, Northeastern University at Qinhuangdao BRANCH, Qinhuangdao 066004, China [2]Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics （Theranostics） School of Pharmao; Tianjin Medical University, Tianjin 300070, China |
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| 基金项目： | upported by Natural Science Foundation of Hebei Province （No, E2013501135） and program for New Century Excellent Talents in University （NCET-I 0-0304） |
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| 摘 要： | A new copper complex [Cu(pdc)(bpy)]·H2 O(1, H2 pdc = 3,5-pyridinedicarboxylic acid, bpy = 2,2-bipyridine) has been solvothermally synthesized and characterized by single-crystal X-ray diffraction, elemental analysis, IR spectroscopy, UV-vis spectroscopy and magnetic measure- ments. Complex 1 crystallizes in monoclinic system, space group P21 /c, a = 10.893(2), b = 7.3641(15), c = 1.9921(4), β = 92.16(3), V = 1596.9(6)3, Dc = 1.676 g/cm3, Mr = 402.84, Z = 4, F(000) = 820, μ = 1.404 mm-1, the final R = 0.0237 and wR = 0.0693. The Cu(II) ion is five-coordinated by two O atoms from two pdc ligands, one N atom from another pdc ligand and two N atoms from the bpy ligand. The pdc anion, which acts as a tridentate ligand, links three Cu ions, forming(3,3)-connected two-dimensional(2D) sheets. We also studied the electronic structure and orbital energies of complex 1 by DFT methods, and the results are consistent with UV-vis spectrum.
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| 关 键 词： | 溶剂热合成 晶体结构 磁性测量 PDC 联吡啶 密度泛函理论 二维聚合物 单晶X-射线衍射 |
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