Synthesis,Crystal Structure and Quantum Chemistry of a Pb(Ⅱ)Coordination Polymer Based on Adipic Acid and Phenanthroline Derivatives

A new Pb(Ⅱ)coordination polymer,[Pb(adip)(L)_(2)]_(n)(1,H_(2)adip=adipic acid,L=2-(4-N,N’-dimethylphenyl)-1-H-imidazo[4,5-f][1,10]phenanthroline),was synthesized under hydrothermal conditions and characterized by single-crystal X-ray diffraction,powder XRD,FT-IR,thermogravimetric,fluorescence spectrum and elemental analysis techniques.Complex 1 crystallizes in triclinic system,space group P1 with a=11.406(3),b=12.036(4),c=17.520(5)Å,V=2228.3(11)Å^(3),M_(r)=1028.09,D_(c)=1.532 g·cm^(-3),F(000)=1024,μ(Mo Kα)=3.842,R_(int)=0.0274 and Z=2.The final R=0.1055 and w R=0.3277 for 6954 observed reflections with I>2σ(I).It features a one-dimensional chain linked by adip^(2-) ligand.Moreover,complex 1 exhibits strong green luminescence with emission peak of 514 nm.In addition,the quantum-chemical calculations were accomplished on’molecular fragments’extracted from the crystal structure of 1 using the PBE0/LANL2DZ method built in Gaussian 16Program.The calculation values denoted the distinct covalent interaction between the coordinated atoms and Pb(Ⅱ)ion.