Theoretical investigation of new designed ferrocenyl thioazole benzimidazole sensors, sensible to metal ions

Ferrocenyl benzimidazole based sensors are used to detect cation, anion and neutral structures in biological and chemical fields. The newly designed ferrocenyl thiazole benzimidazole sensor's electronic, electrochemical and photochemical properties are investigated in the presence of Mg2+, Ca2+, Zn2+, Ni2+, Cu2+, Co2+, Hg2+, Pb2+ ions by using DFT, B3LYP, and LanL2DZ basis set, calculated with RHF, in the gas phase and water phase. The designed sensor showed that the Cu-FcTBz and Ni-FcTBz complexation reactions are more desirable and the results of the electrochemical calculations revealed higher Cu-FcTBz (1,029 eV) and Ni-FcTBz (1,013 eV) reduction potentials. When the UV-visible region was examined, all metal ions shift towards red and it was determined that Ni-FcTBz (666,1 nm) sensor gave maximum absorption in the water phase. When the calculated redox and absorption properties are investigated, it is founded that the designed sensor, compared to other metal ions. responds more sensitive to Ni2+ and Cu2+ ions.