New ferrocenyl-substituted heterocycles. Formation under Biginelli conditions, DFT modelling, and structure determination

Novel ferrocenyl-2-thioxo-dihydropyrimi-dines, and condensed heterocycles were formed in the Biginelli reactions of formylferrocene, 1,3-dioxo-components and thiourea catalyzed by boric acid and ytterbium triflate, respectively. The interpretation of reactions were supported by B3LYP/6-31 G(d) modelling studies. The structures of the new compounds were established by IR and NMR spectroscopy.