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

GAO Yu-Xiang, LI Xiu-Mei*, ZHOU Shi and LIU Bo*

Chin. J. Struct. Chem. 2021, 40, 753-758  DOI: 10.14102/j.cnki.0254-5861.2011-3013

June 15, 2021

coordination polymer, mixed ligands, hydrothermal synthesis, crystal structure, fluorescent property, natural bond orbital

ABSTRACT

A new 2D metal coordination polymer (MCP), [Mn(pzdc)0.5(L)]n (1, pzdc = pyrazine-2,3-dicar- boxylic 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, Mr = 282.15, Dc = 1.649 g/cm3, μ(Mo) = 1.159 mm-1, F(000) = 2272, Z = 16, the final R = 0.0613 and wR = 0.1773 for 2856 observed reflections (I > 2s(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.

PDF Download Supporting Information

Download Times 3082 Article Views 1088