Anion binding by multidentate Lewis acids: a DFT studyElectronic supplementary information (ESI) available: geometry optimization details and results of calibration calculations. See http://www.rsc.org/suppdata/cc/b0/b007544m/

Abstract

Density functional studies of model tribora-macrocyclic Lewis acids indicate extremely strong binding of the methyl anion, which in some cases exceeds that of B(C₆F₅)₃. In addition anion selectivity for the fluoride ion is implied by binding energies ca. 200 kJ mol⁻¹ greater than those of other halides.