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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
