This article presents a combined experimental and computational study of the complexes [Cu(dafone) 2 (SCN) 2 ] (1), [Ni(dafone) 2 (SCN) 2 ] (2) and [Hg(dafone) (SCN) 2 ] (3), where dafone stands for 4,5-diazafluoren-9-one. The compounds have been studied by IR, UV-Vis spectroscopy, and single crystal X-ray diffraction. The electronic structures of these complexes have been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of 1, 2, and 3 have been calculated with the time-dependent DFT method, and their UV-Vis spectra have been discussed on this basis.Keywords Copper(II) Á Nickel(II) Á Mercury(II) Á 4,5-Diazafluoren-9-one Á X-ray structure Á DFT calculations B. Machura (&) Á M. Wolff Á J. Palion Á A. Ś witlicka Á I. Nawrot