Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study

Sarikavak K., Kurtay G., Sevin F.

JOURNAL OF MOLECULAR MODELING, cilt.26, 2020 (SCI İndekslerine Giren Dergi) identifier identifier identifier


Herein, our primary motivation was to elucidate the electronic and physicochemical properties of a novel molecular dyad consisting of ferrocene (Fc; electron donor), urea (u; linker), and amphoteric benzimidazole (BI; electron acceptor) entities. The sensor responses were investigated for various divalent transition metal cations (Mn2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) and the selectivity of this cationophore molecule (Fc-u-BI) to copper ion (Cu2+) was demonstrated by using B3LYP/LANL2DZ method. According to the thermochemical calculations, we justified that Fc-u-BIMIDLINE HORIZONTAL ELLIPSISCu2+ reached to the lowest binding energy ( increment E), enthalpy ( increment H), and Gibbs free energy ( increment G) changes. In the light of the calculated global descriptors, Fc-u-BIMIDLINE HORIZONTAL ELLIPSISCu2+ was found to be the softer and thus the most reactive complex. The complex stabilities and their corresponding non-covalent interactions were also investigated by NBO and NCI analyses, respectively.