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...
| Main Authors: | , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-07-01
|
| Series: | Antioxidants |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2076-3921/12/7/1420 |