Density functional theory (DFT) with local, non-local and hybrid functional
s has been used to obtain the geometry of a series of nitrosyl-metal comple
xes [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 tim
e dependent DFT (TD-DFT) calculations, we discuss the electronic structure
and the assignment of the bands in the electronic spectra of these complexe
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