Calculation of VS,max and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

Calculation of VS,max and Its Use as a Descriptor for the Theoretical Calculation of pKa Values for Carboxylic Acids

The theoretical calculation of pKa values for Brønsted acids is a challenging task that involves sophisticated and time-consuming methods. Therefore, heuristic approaches are efficient and appealing methodologies to approximate these values. Herein, we used the maximum surface electrostat...

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Bibliographic Details
Main Authors: Guillermo Caballero-García, Gustavo Mondragón-Solórzano, Raúl Torres-Cadena, Marco Díaz-García, Jacinto Sandoval-Lira, Joaquín Barroso-Flores
Format: Article
Language:English
Published: MDPI AG 2018-12-01
Series:Molecules
Subjects:
pKa
hydrogen bond
maximum surface potential
σ–hole
Online Access:http://www.mdpi.com/1420-3049/24/1/79

Internet

http://www.mdpi.com/1420-3049/24/1/79

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