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

Abstract

A DFT (density functional theory)/TDDFT (time-dependent density functional theory) investigation was performed to study the ground-state geometries, electronic structures and absorption spectra of twelve ruthenium(II) thiosemicarbazone complexes, [Ru(CO)(Χ)(L n )], where L n are derivatives of a dibasic tetradentate Schiff-base ligands and X stands for AsPh 3 /PPh 3 /Py. The ground-state geometries were optimized at the B3LYP/6-31G(d)-LANL2DZ level, and the spectra were simulated by means of the TD-B3LYP/6-31G(d)--LANL2DZ method based on the optimized geometries. The influence of the principal and secondary ligands (L n and X) on the transition characters and absorption peak positions was evaluated.