title: Protonated and methylated dimethyl sulfoxide cations and dications. DFT/GIAO-MP2 NMR studies and comparison with experimental data.
abstract: Energies, electronic structures, and thermodynamics of protonated and methylated dimethyl sulfoxide (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 the S-protonated 3. For diprotonated DMSO dication, the O, O-diprotonated form 6 was found to be the global minimum, more stable by 20.8 kcal/mol than O,S-diprotonated 7. Interestingly, for dimethylated DMSO dication, O,O-dimethylated 11 and O,S-dimethylated 12 are isoenergetic. (13)C, (17)O, and (33)S NMR chemical shifts of the cations and dications were calculated using the GIAO-MP2 method and compared with the available experimental data.
authors: Loker Hydrocarbon Research Institute and Department of Chemistry, University of Southern California, University Park, Los Angeles, California 90089-1661, USA.
authors: G
authors: G
authors: Rasul
authors: G K
authors: GK
authors: Prakash
authors: G A
authors: GA
authors: Olah