Synthesis, Crystal Structure and Theoretical Calculations of a Manganese(II) Coordination Polymer Assembled by 2,5-Thiophenedicarboxylic Acid and 3-(2-Pyridyl)pyrazole Ligands

A new Mn(II) complex, [Mn 0.5 (tdc) 0.5 (L)] 2n ( 1 , H 2 tdc = 2,5-thiophenedicarboxylic acid, L = 3-(2-pyridyl)pyrazole), has been successfully synthesized under hydrothermal conditions. Its structure has been determined by single-crystal X-ray diffraction analysis, elemental analyses, IR, TG and UV spectrum. Single-crystal X-ray diffraction analysis reveals that complex 1 belongs to the orthorhombic system, space group Pnna with a = 11.5184(6), b = 16.8399(8), c = 11.7249(5) Å, V = 2274.26(19) Å 3 , Z = 4, D c = 1.505 g/cm 3 , μ = 0.715 mm -1 , M r = 515.41, F (000) = 1052, the final R = 0.0336 and wR = 0.0802 with I > 2 σ ( I ). It exhibits a one-dimensional zigzag -chain structure, which was stabilized through intermolecular C–H···O and intramolecular N–H···O hydrogen bonding interactions. Moreover, we analyzed Natural Bond Orbital (NBO) by using the PBE0/LANL2DZ method built in Gaussian 09 Program. The calculation results showed obvious covalent interaction between the coordinated atoms and Mn(II) ion.

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