Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts

Analysis of the Gas Phase Acidity of Substituted Benzoic Acids Using Density Functional Concepts

A theoretical study of the effect of the substituent Z on the gas phase acidity of substituted benzoic acids ZC<sub>6</sub>H<sub>4</sub>COOH in terms of density functional theory descriptors (chemical potential, softness and Fukui function) is presented. The calculated gas ph...

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Bibliographic Details
Main Authors: Jorge A. Amador-Balderas, Michael-Adán Martínez-Sánchez, Ramsés E. Ramírez, Francisco Méndez, Francisco J. Meléndez
Format: Article
Language:English
Published: MDPI AG 2020-04-01
Series:Molecules
Subjects:
absolute gas phase acidity
Fukui function
chemical potential
softness
nucleophile
electrophile
Online Access:https://www.mdpi.com/1420-3049/25/7/1631

Internet

https://www.mdpi.com/1420-3049/25/7/1631

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