Designing boron and metal complexes for fluoride recognition: a computational perspective.

Fluoride anions (F) may have beneficial or harmful effects on the environment depending on their concentration. Here, we shed light on F recognition by compounds containing boron, tellurium and antimony, which were experimentally demonstrated to be capable of interacting with the F ion in a partially aqueous medium. Boron and metal complexes recognize F anions primarily using electrostatic energy along with important contributions from orbital interaction energy.

The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations.

The recent development of compounds for recognizing ions highlights the applicability of this area. In this work, the simultaneous recognition of cations (Li, Na and K) and anions (F, Cl and I) using a macrocycle comprising a simple crown ether and an iodine-triazole unit is investigated. The roles of the (i) cation radius, (ii) anion radius, and (iii) electron withdrawing (-CN) and donor (-OH) groups of the receptor in ionic recognition were evaluated.