Hydration of strongly basic anionites: Ab initio calculations

Abstract

For the hydration of isolated and adjacent functional groups of strongly basic anionites, ab initio quantum-chemical calculations have been performed via the molecular fragment method. As counterions, OH−, F−, Cl−, Br−, and I− ions have been tested. It has been shown that Cl−, Br−, and I− ions are strongly bonded to the functional groups. The hydration of the functional groups in all cases leads to the removal of anions from a cation at a distance that is markedly larger than the sum of their ionic radii. This effect makes itself evident even in the case of addition of two water molecules. During interaction of adjacent functional groups, no appreciable change in the mutual arrangement of ions takes place.