| Abstract
| - Energies, electronic structures, and thermodynamics of protonated and methylated dimethylsulfoxide (DMSO) cations and dications were calculated using the density functional theory (DFT)method. The O-protonated structure 2 was found to be 37.0 kcal/mol more stable than theS-protonated 3. For diprotonated DMSO dication, the O,O-diprotonated form 6 was found to bethe global minimum, more stable by 20.8 kcal/mol than O,S-diprotonated 7. Interestingly, fordimethylated DMSO dication, O,O-dimethylated 11 and O,S-dimethylated 12 are isoenergetic. 13C,17O, and 33S NMR chemical shifts of the cations and dications were calculated using the GIAO-MP2 method and compared with the available experimental data.
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