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

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

Based 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 experimentall...

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Autor principal: HERNÁNDEZ T,CARLOS
Lenguaje:English
Publicado: Sociedad Chilena de Química 2016
Materias:
Thermodynamic cycle
pKa
proton affinity
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400002
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spelling oai:scielo:S0717-970720160004000022017-01-16THERMODYNAMIC CYCLE FOR CALCULATING AB-INITIO pKa VALUES OF TYPE (Me)2-N-Phenyl-(HC=CH)n-CHO (n = 0, 1, 2 and 3) MOLECULAR SYSTEMSHERNÁNDEZ T,CARLOS Thermodynamic cycle pKa proton affinity Based 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 seriesinfo:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.61 n.4 20162016-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400002en10.4067/S0717-97072016000400002
institution Scielo Chile
collection Scielo Chile
language English
topic Thermodynamic cycle
pKa
proton affinity
spellingShingle Thermodynamic cycle
pKa
proton affinity
HERNÁNDEZ T,CARLOS
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
description Based 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
author HERNÁNDEZ T,CARLOS
author_facet HERNÁNDEZ T,CARLOS
author_sort HERNÁNDEZ T,CARLOS
title 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
title_short 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
title_full 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
title_fullStr 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
title_full_unstemmed 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
title_sort 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
publisher Sociedad Chilena de Química
publishDate 2016
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400002
work_keys_str_mv AT hernandeztcarlos thermodynamiccycleforcalculatingabinitiopkavaluesoftypeme2nphenylhcchnchon012and3molecularsystems
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