ACIDITY AND BASICITY OF ALKOXIDES: ATTAINMENT OF HYDRATION CLUSTERS USING THE AGOA METHODOLOGY

Abstract

The optimized geometries of the methoxy, ethoxy, iso-propoxy and tert-butoxy anions were calculated using the B3LYP/6-311++G(d, p) theoretical level. Thereby, these structures were used to explore their hydration clusters by means of the AGOA methodology. Analyzing the molecular electrostatic potential of the solute and using the TIP4P model to locate the water molecules over the alkoxide anions, it was observed that the energies of the hydration clusters decrease in order from methoxy to the tert-butoxy. These results corroborate the experimental acidity of the correspondent conjugate alcohols, indicating that the AGOA methodology can be used as an efficient computational methodology to appraise the structures of molecules in aqueous media.