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.