Synthesis, Structures, Properties And Theoretical Study Of The Imidazo [4,5-f][1,10] Phenanthroline Derivatives And Transition Metal Coordination Complexes

In this work, a series of ligands have been obtained by1,10-Phenanthroline-5,6-dione reacting with1,4-Phthalaldehyde, Salicylaldehyde, Indole-3-carboxaldehyde and marked L1, L2and L3. The ligands are characterized by ’HNMR. Twelve complexes have been designed and synthesized by using L1, L2and L3and marked complexes1-12. The complexes are characterized by FTIR, and the crystal structure was determined. the complexes1and5of LI are distorted octahedral configuration, the complexes2-4of L1are distorted trigonal bipyramid configuration. the complex6of L2is distorted octahedral configuration, the complexes7-9of L2are distorted trigonal bipyramid configuration. the complexes10and11of L3are distorted rectangular pyramid configuration, the complex12of L3is distorted octahedral configuration.On the basis, a series properties of photochemistry, electrochemistry and thermostability. In the ultraviolet-visible absorption spectra, The complexes1and5have had a red shift comparing with L1, The complexes2and4have had a blue shift comparing with L1, The rest of the complexes are basically agree well with ligands. The ligands L1, L2and L3show good properties in fluorescence emission spectrum. The complexes1,4,8-10show good properties in non-linear performance. All complexes have good thermostability performance.In addition, the ground state of geometry, the frontier molecular orbitals and ultraviolet-visible absorption spectrum have carried on the theoretical calculation using DFT methods of complexes1,2,3,6,7and12. The bond length and bond angle of the theoretical calculation is basic agreement with the experimental value. The electrons are mainly for Mâ†'L transition (MLCT), a small amount of Lâ†'>L transition (LLCT)of complexes1and6at Alpha orbital, the electrons are for Mâ†'L transition (MLCT) and Lâ†'L transition (LLCT) of the complexes1and6at Beta orbital. The electrons of the complex2are mainly Lâ†'L transition (LLCT), a small amount of Mâ†'L transition (MLCT). The electrons are for Lâ†'L transition (LLCT) of the complex3. The electrons of the complex7and12are Lâ†'L transition (LLCT).