A New Pyridine-3,4-dicarboxylic Acid Bridged Zinc(Ⅱ) Coordination Complex: Crystal Structure,Quantum Chemistry and Luminescence Property

【摘要】 A new 2D metal coordination polymer, [Zn（pydc）（L）（H₂O）]_n·5nH₂O（1, H₂pydc = pyridine-3,4-dicarboxylic acid, L = 3-（2-pyridyl）pyrazole）, was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, thermogravimetric, fluorescence spectrum and elemental analysis techniques. Complex 1 belongs to the monoclinic system, P2₁/c space group, with a =10.707（5）, b = 14.221（5）, c = 13.278（5） ?, β = 102.071（5）°, V = 1977.1（14） ?³ and Z = 2. It features a 2D network constructed by pydc^2- and L ligand. In addition, the quantum-chemical calculations were accomplished on ‘molecular fragments’ extracted from the crystal structure of 1 using the PBE0/LANL2DZ method built in Gaussian 16 Program. The calculation values denoted the distinct covalent interaction between the coordinated atoms and Zn（Ⅱ） ion.更多还原

【Abstract】 A new 2D metal coordination polymer, [Zn（pydc）（L）（H₂O）]_n·5nH₂O（1, H₂pydc = pyridine-3,4-dicarboxylic acid, L = 3-（2-pyridyl）pyrazole）, was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, thermogravimetric, fluorescence spectrum and elemental analysis techniques. Complex 1 belongs to the monoclinic system, P2₁/c space group, with a =10.707（5）, b = 14.221（5）, c = 13.278（5） ?, β = 102.071（5）°, V = 1977.1（14） ?³ and Z = 2. It features a 2D network constructed by pydc^2- and L ligand. In addition, the quantum-chemical calculations were accomplished on ‘molecular fragments’ extracted from the crystal structure of 1 using the PBE0/LANL2DZ method built in Gaussian 16 Program. The calculation values denoted the distinct covalent interaction between the coordinated atoms and Zn（Ⅱ） ion.更多还原