Computer Simulation of Ruthenium Complexes Molecules Density Functional Theory Study of Ruthenium Tris Chelate Complexes

摘要

Density functional theory (DFT) calculations were carried out to comparatively describe the molecular structures, atomic charges, molecular orbital energies, and infrared (IR) spectra of six ruthenium complexes containing different number of 2,2bipyridine (bpy) and salicylaldehyde thiosemicarbazone (H3saltsc) ligands, |Ru(bpy)x (II2saltsc)3-x|, Ru(bpy)32+ (1), Ru(bpy)2(H2saltsc)+ (2), Ru(bpy) (II2saltsc)2 (3, 4), Ru(l!2saltsc)3- (5, 6). The calculated structural data of compounds 1,2 and the simulated electronic absorption and IR spectra of 1 are compared with X-ray crystallography molecular structures, IR spectra respectively, and good consistencies between the calculated and experimental results are found. The molecular orbital energies of compounds 1-6 shifted to higher energy level as the number of H3saltsc ligands increases due to the electron-donating properties of H3saltsc, indicating the complexes with more H3saltsc ligands may possess more potential to be employed as bioredox drug. The effects of different axial ligands on the structures and properties of the series of ruthenium complexes are also described in detail.