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A DFT(density functional theory)/TDDFT(time-dependent density functional   theory) investigation is performed to study the ground-state geometries,   electronic structures, and absorption spectra of twelve ruthenium(II)   thiosemicarbazone complexes [Ru(CO)(C)(Ln)], where Ln=derivatives of dibasic   tetradentate Schiff-base ligand and X=AsPh3/PPh3/Py. The ground-state   geometries are optimized at the B3LYP/6-31G(d)-LANL2DZ level, and the spectra   are simulated by means of TD-B3LYP/6-31G(d)-LANL2DZ method on the basis of   the optimized geometries. The influence of principal and secondary ligands   (Ln and X) on transition characters and absorption peak positions is   evaluated

Effect of principal and secondary ligands on the electronic structures and spectra of a series of ruthenium(II) complexes