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. (C) 2000 Elsevier Science S.A. All rights reserved.