New Ferrocene Based Thiourea and Guanidines: Synthesis, Structural Elucidation, Aggregation Properties, DNA Binding Studies, and DFT calculations

One new ferrocenyl thiourea and four new ferrocene-based alkyl guanidines have been successfully synthesized and well characterized by FT-IR, H-1 and C-13 NMR. Aggregation properties of ferrocene-based guanidines have been assessed by determining their critical micelles concentration through tensiometry and UV-Visible spectroscopy in the ethanol solution. The results obtained through both the techniques were in close agreement. DFT calculations were performed to calculate the charges distribution, E-HOMO, E(LUMO )and band gaps of synthesized compounds which were further supported through UV-Visible spectroscopy. Due to the ability of ferrocene and guanidine compounds to bind with DNA, their DNA binding studies were performed through cyclic voltammetry and UV-Visible spectroscopy. Binding constant values of the guanidine derivatives are higher than the thiourea and have a linear dependence on the lipophilicity.