DETERMINATION OF pKa AND pKb FROM ELECTRONIC PROPERTIES DERIVED FROM CONCEPTUAL DENSITY FUNCTIONAL THEORY (cDFT)

Muñoz - Espinoza, José; Barriga-González, Germán; Jiménez-Meza, Sergio

dc.creator	Muñoz - Espinoza, José
dc.creator	Barriga-González, Germán
dc.creator	Jiménez-Meza, Sergio
dc.date	2025-01-10
dc.date.accessioned	2025-05-19T20:20:53Z
dc.date.available	2025-05-19T20:20:53Z
dc.identifier	http://www.jcchems.com/index.php/JCCHEMS/article/view/2645
dc.identifier.uri	https://revistaschilenas.uchile.cl/handle/2250/253116
dc.description	In the present work we apply a semiempirical method capable of calculating the pka and pkb values of a series of organic acids and bases through their electronic properties. This multilinear model, analogous to the one introduced by Kamlet-Taft, relates acid-base properties such as HBA and HBD to the regional electrophilicity and nucleophilicity derived from cDFT. To test the model, it was applied to a series of mono and dicarboxylic acids, as well as aliphatic/cyclic and heterocyclic amines, showing us that the model is only functional when the series of compounds present similar characteristics such as functional groups. Based on the regionalization of the electrophilicity and nucleophilicity, it can be observed that the acid-base characteristics are not exclusive to limited regions of the molecules, but that these present a bifunctional character that shifts to the relative characteristics of acid and/or base according to the global distribution of the electronic density.	en-US
dc.format	application/pdf
dc.language	eng
dc.publisher	Sociedad Chilena de Química	en-US
dc.relation	http://www.jcchems.com/index.php/JCCHEMS/article/view/2645/657
dc.rights	Copyright (c) 2024 JCChemS	en-US
dc.rights	https://creativecommons.org/licenses/by-nc-sa/4.0	en-US
dc.source	Journal of the Chilean Chemical Society; Vol 69 No 2 (2024): Journal of the Chilean Chemical Society; 6104-6109	en-US
dc.source	0717-9707
dc.source	0717-9324
dc.subject	Acidity	en-US
dc.subject	Basicity	en-US
dc.subject	Nucleophilicity	en-US
dc.subject	Electrophilicity	en-US
dc.subject	Multilinear Correlation	en-US
dc.title	DETERMINATION OF pKa AND pKb FROM ELECTRONIC PROPERTIES DERIVED FROM CONCEPTUAL DENSITY FUNCTIONAL THEORY (cDFT)	en-US
dc.type	info:eu-repo/semantics/article
dc.type	info:eu-repo/semantics/publishedVersion

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