Theoretical study on the gas-phase solvation of acetone and dimethylsulfoxide toward the proton

Abstract

An abinitio MO calculation is made for the H+(acetone)n and H+(DMSO)n gas-phase clusters. In the "shells" of n = 2, the cationic nature for the attack of the third solvent molecule is dispersed to the methyl hydrogens and the S atom (in DMSO) as well as to the proton. This leads to the small difference of stability for several geometries of n = 3. A noticeable disagreement between experimental and calculated energies for n = 1 → 2 in H+(DMSO)n is discussed.