Abstract <p>Complexes of 3-(quinolin-2-ylmethylene)isoindolin-1-one with Zn(II), Co(III), Cu(II), and Ni(II) (1 : 1) were synthesized by the reactions of this compound with metal salts. Their composition and structure were confirmed by mass spectrometry and vibrational and ¹H NMR spectroscopy. Based on DFT calculations it was established that the positions of bands in the vibrational spectra of the complexes depend on their geometrical structure. The absorption bands in the electronic absorption spectra of the synthesized compounds were attributed to the electronic transitions using TD-DFT calculations. The cobalt and copper complexes have catalytic properties in the oxygen electroreduction reaction.</p>