Synthesis, Crystal Structure, Theoretical Calculations, and Photoluminescent Property of a Mn(II) Complex Assembled by 5-Amino-isophthalic Acid and Phen Ligands

摘要: A coordination polymer [Mn2(ctpt)2(aic)2]n (1, ctpt = 2-(4-chloro-phenyl)-1H-1,3,7,8-　tetraaza-cyclopenta[l]phenanthrene, H2aic = 5-amino-isophthalic acid) was hydrothermally designed and synthesized. The complex was characterized by elemental analysis, IR spectroscopy, single-crystal X-ray diffraction, and thermogravimetric analysis (TGA). Each Mn(II) atom is linked by the aic ligands with neighbor Mn(II) atoms, forming an infinite one-dimensional (1D) double-chain structure. Complex 1 crystallizes in monoclinic, space group C2/c, with a = 18.23(1), b = 17.27(1), c = 16.69(1) Å, V = 4814.0(7) Å3, C27H16ClMnN5O4, Mr = 564.84, Dc = 1.559 g/cm3, μ(MoKα) = 0.706 mm-1, F(000) = 2296, Z = 8, the final R = 0.0487 and wR = 0.1269 (I > 2σ(I)). The 1D chain structure of complex 1 is stable below 458 ℃. In addition, to elucidate the essential electronic characters of this complex, theoretical calculation analysis of 1 was performed by the PBE0/LANL2DZ method in Gaussian 03 Program.