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THERMODYNAMIC CYCLE FOR CALCULATING AB-INITIO pKa VALUES OF TYPE (Me)2-N-Phenyl-(HC=CH)n-CHO (n = 0, 1, 2 and 3) MOLECULAR SYSTEMS

dc.creatorCarlos, Hernández T.
dc.date2017-05-29
dc.date.accessioned2019-11-13T15:11:24Z
dc.date.available2019-11-13T15:11:24Z
dc.identifierhttp://www.jcchems.com/index.php/JCCHEMS/article/view/102
dc.identifier.urihttps://revistaschilenas.uchile.cl/handle/2250/112535
dc.descriptionBased on a thermodynamic cycle the pKa in aqueous phase of the series of molecules of the type (Me)2-N-Phenyl-(HC=CH)n-CHO with n = 0, 1, 2 and 3 have been determined. To that end the SM5.4 solvation model has been considered. The calculated pKa have been compared with the pKa measured experimentally. A study has also been made of the proton affinity in the gas phase and in aqueous phase. The calculation scheme agrees favorably, in a qualitative manner, considering favorably the molecular and solute-solvent interaction characteristics that determine the free energy that governs the acid-base properties of the molecules in the series. en-US
dc.formatapplication/pdf
dc.languageeng
dc.publisherSociedad Chilena de Químicaen-US
dc.relationhttp://www.jcchems.com/index.php/JCCHEMS/article/view/102/88
dc.rightsCopyright (c) 2017 Hernández T. Carlosen-US
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/4.0en-US
dc.sourceJournal of the Chilean Chemical Society; Vol 61 No 4 (2016): Journal of the Chilean Chemical Societyen-US
dc.source0717-9707
dc.source0717-9324
dc.subjectThermodynamic cycleen-US
dc.subjectPKaen-US
dc.subjectProton affinityen-US
dc.titleTHERMODYNAMIC CYCLE FOR CALCULATING AB-INITIO pKa VALUES OF TYPE (Me)2-N-Phenyl-(HC=CH)n-CHO (n = 0, 1, 2 and 3) MOLECULAR SYSTEMSen-US
dc.typeinfo:eu-repo/semantics/article
dc.typeinfo:eu-repo/semantics/publishedVersion


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