Synthesis, Characterizations And Quantum Chemistry Calculation Of Coordination Compounds With Nitrogen Heterocycle As Ligands

Coordination compounds based on N-donor ligands play important role in Physical sciences, chemical sciences, materials science, information science, biotechnology engineering, pharmaceutical engineering and medicine. Thus, coordination compounds based on N-donor ligands attracted the attention of chemists. These ligands contain lots of nitrogen atom, the coordination ability of them is strong. So coordination reaction is easily reacted, and coordination compounds with novel structure could be got. With the development of chemical theory and the improvement of computer’s performance, computational chemistry is gradually maturing. The applying of computational chemistry, can promote the development of coordination compounds.Three novel coordination compounds [Cu2(pypya)3(H2O)2]·Cl·(H2O)5(1),{[Cd(pypya)(ta)1/2]·H2O}n(2) and{[Zn(pypya)(H2O)1/2]·NO3}n(3)(Hpypya=2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)acetic acid, H2ta=terephthalic acid) based on ligand Hpypya were synthesized and characterized by single X-ray diffraction. And new synthetic method of Cu6(C5H4NS)6(4) based on ligand Dpds has been found. Structure determination reveals that complex1and complex2crystallize in the triclinic system with the P-1space group, complex3crystallize in the Monoclinic system with the C2/c space group. The asymmetric unit of1contains two Cu(II) ions, and their coordination modes are different. These units of complex1are linked together via hydrogen bonds and π-π interactions, and the3D structure of complex1was formed. Complex2, a Cd(II) coordination compound, has a2D structure which was constructed via coordination bonds. Complex3, a Zn(II) coordination compound, has a1D structure which was constructed via coordination bonds. TGA and fluorescence spectra analysis of complex1, complex2and Complex3have also been studied. In addition, the geometry parameters of complex1and complex4have been optimized with the B3LYP method of density functional theory (DFT) to explain its coordination behavior. The electronic properties of the complex1and complex4have been investigated based on the nature bond orbital (NBO) analysis at the B3LYP level of theory. The result verifies that the synergistic effect have occurred in the compound.