Study On The Synthesis, Characterization And Properties Of New Heterocyclic Compounds/Complexes Containing N Group

Metallic complex formed by heterocyclic compounds or heterocyclic compounds as ligands have attracted extensive attentions in the fields of coordination chemistry, biochemistry, design of medicines and material science, due to their novel structures and unique functions. My works is described in below.1. The design, synthesis and quantum chemical calculation of novel bridge-linked bipyridine ligands.Three novel bridge-linked bipyridine ligands, N,N'-bis(4-pyridinecarboxamide) piperazine(L1), N,N'-bis(4-pyridinecarboxamide)-1,4-ben2ene(L2),N,N'-bis(4-pyri dine-carboxamide)-1,6-hexane(L3) were synthesized and characterized by elementary analysis, IR, and X-ray single crystal diffraction analysis; Series of transition metal complexes were synthesized from ligands L1-3.The three-dimension structures of the ligands L1-3 were built by the Chem3D package, and the MM2 force field was applied to search for the low energy conformation for each molecule. Basing on the lowest energy conformations calculated by MM2 force field, the geometry structures of the compounds were optimized by means of the DFT (Density functional theory) method at B3LYP/6-31G* level. The total energy, net atomic charges, the highest occupied molecular energy (EHOMO) and the lowest unoccupied molecular orbital energy (ELUMO) of the compounds were obtained. And the natural orbital population was analyzed.2. The design, synthesis of novel 1,10-phenanthroline complexes...