Citation: Yu-Xiang GAO, Xiu-Mei LI, Shi ZHOU, Bo LIU. Synthesis, Structure and Theoretical Calculation of Metal Coordination Polymers with Pyrazine-2, 3-dicarboxylic Acid and 3-(2-Pyridyl)pyrazole as Co-ligands[J]. Chinese Journal of Structural Chemistry, ;2021, 40(6): 753-758. doi: 10.14102/j.cnki.0254–5861.2011–3013 shu

Synthesis, Structure and Theoretical Calculation of Metal Coordination Polymers with Pyrazine-2, 3-dicarboxylic Acid and 3-(2-Pyridyl)pyrazole as Co-ligands

Yu-Xiang GAO ^a ,
Xiu-Mei LI ^a,, ,
Shi ZHOU ^b ,
Bo LIU ^b,,

a.
Faculty of Chemistry, Tonghua Normal University, Tonghua 134002, China
b.
Faculty of Chemistry, Jilin Normal University, Siping 136000, China

Corresponding author: Xiu-Mei LI, lixm20032006@163.com Bo LIU, 112363305@qq.com
Received Date: 23 October 2020
Accepted Date: 8 January 2021

Fund Project: Jilin Science and Technology Development Program JJKH20180776KJJilin Normal University Graduate Innovation Program 201939

Figures(8)

A new 2D metal coordination polymer (MCP), [Mn(pzdc)_0.5(L)]_n (1, pzdc = pyrazine-2, 3-dicarboxylic acid, HL = 3-(2-pyridyl)pyrazole), was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction, powder XRD, FT-IR, TG, fluorescence and elemental analysis techniques. Pale yellow crystals crystallize in orthorhombic system, space group Fdd2 with a = 11.2368(6), b = 38.280(2), c = 10.5682(6) Å, V = 4545.9(4) Å³, C₁₁H₇MnN₄O₂, M_r = 282.15, D_c = 1.649 g/cm³, μ(MoKα) = 1.159 mm^-1, F(000) = 2272, Z = 16, the final R = 0.0613 and wR = 0.1773 for 2856 observed reflections (I > 2σ(I)). It shows a two-dimensional network structure and is further assembled into a three-dimensional supramolecular framework via hydrogen bonds and abundant π-π interactions. In addition, we analyzed natural bond orbital (NBO) of 1 in using the PBE0/LANL2DZ method established in Gaussian 03 Program. There is obvious covalent interaction between the coordinated atoms and Mn(Ⅱ) ions.
- coordination polymer,
- mixed ligands,
- hydrothermal synthesis,
- crystal structure,
- fluorescent property,
- natural bond orbital
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