In the framework of this doctoral dissertation, new ferrocene derivatives containing variously substituted purine nucleobases with a carbonyl bond between the two parts were prepared and investigated by the experimental and theoretical methods. Ferrocenoyl-purine derivatives 1-31 were prepared by nucleophilic substitution reaction on the carbon atom of the carbonyl group of ferrocenoyl-chloride with purine nucleobase anion generated by the deprotonation with a strong base. Regioselectivity and regiospecificity of reaction were strongly influenced by the C6 or C6, C2 substituents of the purine ring. The compounds were characterized by spectroscopic, spectrometric, and electrochemical methods (NMR, IR, UV-Vis, MS, CV and SWV) and screened in an in vitro cytotoxic assay against L929 cell lines and human cancer cell lines (A549, HepG2, PANC-1, MCF-7). The ability to generate ROS was measured as a possible mechanism of cytotoxic action. Using a theoretical approach by the means of DFT calculations, the physicochemical properties of ferrocene-nucleobase derivatives were predicted and described, the reaction mechanism of their formation was resolved as well as the transacylation in DMSO. Prepared compounds showed to be electrochemically active and form ROS in both acellular and cellular media. Compounds 11 and 12 showed enhanced cytotoxic effect against all tested cell lines, followed by compounds 3 and 4, while compound 26 showed selective cytotoxic effect against HepG2 cell line. The results of this study obtained by combination of experimental and theoretical approaches, expand the range of prepared and tested redox active ferrocenoyl-purine compounds as potential cytostatic agents.