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

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ID: 96098
2020
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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 (Mn, Fe, Co, Ni, Cu, and Zn) and the selectivity of this cationophore molecule (Fc-u-BI) to copper ion (Cu) was demonstrated by using B3LYP/LANL2DZ method. According to the thermochemical calculations, we justified that Fc-u-BI⋯Cu reached to the lowest binding energy (∆E), enthalpy (∆H), and Gibbs free energy (∆G) changes. In the light of the calculated global descriptors, Fc-u-BI⋯Cu 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. The mechanistic insight into metal cation sensing by the modeled cationophore dyad.
Reference Key
sarikavak2020comparativejournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Sarikavak, Kübra;Kurtay, Gülbin;Sevin, Fatma;
Journal journal of molecular modeling
Year 2020
DOI
10.1007/s00894-020-4304-0
URL
Keywords
DFT nci cation sensing global descriptors nbo analysis

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