Electronic spectra of trans-[Ru(NH3)4(L)NO]3+/2+ complexes

Density functional theory (DFT) with local, non-local and hybrid functionals has been used to obtain the geometry of a series of nitrosyl–metal complexes [Ru(NH3)4(L)NO]n+, where L=NH3, H2O, pyrazine and pyridine (n=3), Cl− and OH− (n=2). Based on the molecular orbital analysis and the time dependent DFT (TD-DFT) calculations, we discuss the electronic structure and the assignment of the bands in the electronic spectra of these complexes.