Dissociation Mode of the O–H Bond in Betanidin, pK<sub>a</sub>-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

Dissociation Mode of the O–H Bond in Betanidin, pK<sub>a</sub>-Clusterization Prediction, and Molecular Interactions via Shape Theory and DFT Methods

Betanidin (Bd) is a nitrogenous metabolite with significant bioactive potential influenced by pH. Its free radical scavenging activity and deprotonation pathway are crucial to studying its physicochemical properties. Motivated by the published discrepancies about the best deprotonation routes in Bd,...

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Bibliographic Details
Main Authors: Iliana María Ramírez-Velásquez, Álvaro H. Bedoya-Calle, Ederley Vélez, Francisco J. Caro-Lopera
Format: Article
Language:English
Published: MDPI AG 2023-02-01
Series:International Journal of Molecular Sciences
Subjects:
betanidin
linear model
cluster prediction
pK<sub>a</sub> prediction
Riemann–Mulliken distance
deprotonation
Online Access:https://www.mdpi.com/1422-0067/24/3/2923

Internet

https://www.mdpi.com/1422-0067/24/3/2923

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