Abstract
The ability of protocols based on the B2PLYPD/6-311+G**//B3LYP/6-31+G* method with various schemes for accounting for nonspecific solvation to reproduce C-H, N-H, O-H and S-H acidity in a dimethyl sulfoxide medium is considered. For a selected set of 20 compounds, typical reagents for reactions in superbasic media, the IEFPCM scheme with UFF cavity and α = 1.35 multiplier yields better results than the popular SMD model.
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