A New Mn(Ⅱ) Complex Assembled by 2,5-Dihydroxy-1,4-benzenedicarboxylic Acid and 2,2'-Bipyridine: Synthesis,Structure and Theoretical Calculation

A new complex Mn(DHTA)(bipy)_(0.5)]n(1, H_2 HTA = 2,5-dihydroxy-1,4-benzenedicarboxylic acid, bipy = 2,2'-bipyridine) was hydrothermally synthesized and structurally characterized by elemental analysis, IR spectrum, single-crystal and power X-ray diffraction. It belongs to monoclinic system, C2/c space group with a = 12.874(13), b = 11.302(12), c = 17.352(18) ?, β = 101.574(15)°, V = 2474(4) ?3 and Z = 4. It displays a one-dimensional zigzag chain-like structure, which was further extended into a three-dimensional supramolecular structure by hydrogen bonds and π-π interactions. Moreover, we analyzed Natural Bond Orbital(NBO) of 1 in using the PBE0/LANL2 DZ method built in Gaussian 03 Program. The calculation results show the obvious covalent interaction between the coordinated atoms and Mn(Ⅱ) ion.