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, vol.26, 2020 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 26
  • Publication Date: 2020
  • Doi Number: 10.1007/s00894-020-4304-0
  • Journal Name: JOURNAL OF MOLECULAR MODELING
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Biotechnology Research Abstracts, CAB Abstracts, EMBASE, MEDLINE, Veterinary Science Database
  • Keywords: Cation sensing, Global descriptors, NBO analysis, NCI, DFT, METAL-IONS, COLORIMETRIC DETECTION, MOLECULAR RECOGNITION, HEAVY-METAL, COPPER, COMPLEXES, BINDING, WATER, SPECTROSCOPY, ENVIRONMENT
  • Hacettepe University Affiliated: Yes

Abstract

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.