Citation:
GUO Rui, QI Xi-Wei, XIE Cheng-Zhi, ZHONG Bing-Wen, LIU Xuan-Wen, ZHANG Yue-Hong, SU Na. Synthesis, Crystal Structure, Magnetic Property and DFT Study of a Novel 2D Polymer[Cu(pdc)(bpy)]·H2O[J]. Chinese Journal of Structural Chemistry,
2014, 33(2): 270-276.
Synthesis, Crystal Structure, Magnetic Property and DFT Study of a Novel 2D Polymer[Cu(pdc)(bpy)]·H2O
摘要:
A new copper complex[Cu(pdc)(bpy)]·H2O (1, H2pdc=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 measurements. Complex 1 crystallizes in monoclinic system, space group P21/c, a=10.893(2), b=7.3641(15), c=1.9921(4) Å, β=92.16(3)Å, V=1596.9(6) Å3, 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.
English
Synthesis, Crystal Structure, Magnetic Property and DFT Study of a Novel 2D Polymer[Cu(pdc)(bpy)]·H2O
Abstract:
A new copper complex[Cu(pdc)(bpy)]·H2O (1, H2pdc=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 measurements. Complex 1 crystallizes in monoclinic system, space group P21/c, a=10.893(2), b=7.3641(15), c=1.9921(4) Å, β=92.16(3)Å, V=1596.9(6) Å3, 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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Key words:
- pyridinedicarboxylic acid
- / solvothermal synthesis
- / 2D structure
- / UV-vis
- / magnetic properties
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