A New One-dimensional Complex Assembled by 4-Nitrobenzoic Acid and Bis(imidazol) Ligands:Syntheses, Structures and Theoretical Calculations

A new Zn(Ⅱ)coordination polymer,[Zn(nba)2(mbix)]2n(1,Hnba=4-nitrobenzoic acid,mbix=1,3-bis(imidazol-1-ylmethyl)-benzene),was synthesized and characterized by elemental analyses,IR spectra,TG,fluorescence spectroscopy,single-crystal and powder X-ray diffractions.It belongs to the triclinic system,P1 space group,with a=9.341(2),b=13.029(3),c=23.660(6)A,α=99.603(6)°,β=90.461(6)°,γ=90.597(5)°,V=2838.9(12)?3 and Z=2.It shows one-dimensional chains which are further linked by C–H···O hydrogen bonds andπ-πstacking interactions to yield a three-dimensional supramolecular structure.In addition,the Natural Bond Orbital(NBO)was analyzed in using the PBE0/LANL2DZ method built in Gaussian 09 Program.The calculation results indicated obvious covalent interaction between the coordinated atoms and Zn(Ⅱ)ion.

A new Zn（Ⅱ）coordination polymer,[Zn（nba）2（mbix）]2n（1,Hnba=4-nitrobenzoic acid,mbix=1,3-bis（imidazol-1-ylmethyl）-benzene）,was synthesized and characterized by elemental analyses,IR spectra,TG,fluorescence spectroscopy,single-crystal and powder X-ray diffractions.It belongs to the triclinic system,■ space group,with a=9.341（2）,b=13.029（3）,c=23.660（6）?,α=99.603（6）°,β=90.461（6）°,γ=90.597（5）°,V=2838.9（12）?3 and Z=2.It shows one-dimensional chains which are further linked by C–H···O hydrogen bonds andπ-πstacking interactions to yield a three-dimensional supramolecular structure.In addition,the Natural Bond Orbital（NBO）was analyzed in using the PBE0/LANL2DZ method built in Gaussian 09 Program.The calculation results indicated obvious covalent interaction between the coordinated atoms and Zn（Ⅱ）ion.