Calculating the Aqueous pK<sub>a</sub> of Phenols: Predictions for Antioxidants and Cannabinoids
We aim to develop a theoretical methodology for the accurate aqueous pK<sub>a</sub> prediction of structurally complex phenolic antioxidants and cannabinoids. In this study, five functionals (M06-2X, B3LYP, BHandHLYP, PBE0, and TPSS) and two solvent models (SMD and PCM) were combined wit...
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| Main Authors: | , , , |
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| Format: | Book |
| Published: |
MDPI AG,
2023-07-01T00:00:00Z.
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