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

A coordination polymerMn_2(ctpt)_2(aic)_2]_n(1,ctpt=2-(4-chloro-phenyl)-1H-1,3,7,8-tetraaza-cyclopental]phenanthrene,H_2aic=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)?,V=4814.0(7)?~3,C_(27)H_(16)Cl Mn N_5O_4,M_r=564.84,D_c=1.559 g/cm~3,μ(Mo Kα)=0.706 mm~(-1),F(000)=2296,Z=8,the final R=0.0487 and w R=0.1269(I2σ(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.