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Calculating the Aqueous pK(a) of Phenols: Predictions for Antioxidants and Cannabinoids

We aim to develop a theoretical methodology for the accurate aqueous pK(a) 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 with the 6-311++G(d,p) b...

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Detalles Bibliográficos
Autores principales:	Walton-Raaby, Max, Floen, Tyler, García-Díez, Guillermo, Mora-Diez, Nelaine
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2023
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10376140/ https://www.ncbi.nlm.nih.gov/pubmed/37507958 http://dx.doi.org/10.3390/antiox12071420

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