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Theoretical modeling of pKa's of thiol compounds in aqueous solution

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The pKa's of different kinds of thiols (R-SH) were investigated by using the M06-2X method with a SMDsSAS model. Click to show full abstract

The pKa's of different kinds of thiols (R-SH) were investigated by using the M06-2X method with a SMDsSAS model.

Keywords: compounds aqueous; modeling pka; thiol compounds; aqueous solution; pka thiol; theoretical modeling

Journal Title: New Journal of Chemistry
Year Published: 2019

Link to full text (if available)


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