Synthesis,Structures,Properties And Theoretical Study Of The Imidazole Derivatives And Coordination Complexes

In this work, a series of ligands have been obtained by benzil reacting with5-Nitrosalicylaldehyde, Salicylaldehyde,2-pyridylaldehyde,2-Thenaldehyde and marked L1, L2, L3and L4. The ligands are characterized by1H NMR. Eleven complexes have been designed and synthesized by using L1, L2, L3and L4and marked complexes1-11. The complexes are characterized by FTIR, and the crystal structure was determined. The complexes1,2and4,5are distorted tetrahedral configurations in the series of LI, and the complex3of L1is rectangular pyramid configuration. The complexes6-8are distorted tetrahedral configurations of L2. The complexes9and10are distorted trigonal bipyramid configuration of L3. And the complex11of L4is linear configuration.On the basis, a series properties of photochemistry, electrochemistry and thermostability. In the ultraviolet-visible spectra, the absorption peaks in the long wavelength of complexes1,2and5-10belong to the d-d transition of the metal outer electrons. The spectra of the eight complexes have had a red shift comparing with their ligands. The complexes1-11show good properties in fluorescence emission spectrum, the electrochemical cycle volt-ampere character istics and thermal stability. In addition, the third-order nonlinear optical properties were studied on complexes1-8. The complex3shows the best NLO property in complexes1-5, and the second are complexes5,4and2. The complex1is almost no such properties. The complex6shows the best NLO property in complexes6-8, and the second is complex8. The complex7is almost no such properties.In addition, the ground state of geometry and the frontier molecular orbitals have carried on the theoretical calculation using DFT methods of complexes1-11. The bond length and bond angle of the theoretical calculation is basic agreement with the experimental value. The electrons are for Mâ†'L transition (MLCT) and Lâ†'L transition (LLCT) of complexes1-2and4-11, whereas the electrons are for Lâ†'M transition (LMCT) and Lâ†'L transition (LLCT) of complex3.