A theoretical study of the ion structures produced by the reaction of the s-propyl cation with water

Abstract

The structure of the ionic hydrogen-bonded adduct of the s-propyl cation and water, and of protonated propan-2-ol, have been determined at the 3-21G and 6-31G* levels. The relative energies of these species have been determined with the inclusion of electron correlation effects. The predicted greater stability of protonated propan-2-ol is in line with collisional activation mass spectrometric studies of Holmes et al.