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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Bibliographic Details
Published in:Journal of the Chilean Chemical Society 2016-12, Vol.61 (4), p.3160-3163
Main Author: HERNÁNDEZ T, CARLOS
Format: Article
Language:English
Subjects:
CHEMISTRY, MULTIDISCIPLINARY
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Summary: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
ISSN:0717-9707
0717-9707
DOI:10.4067/S0717-97072016000400002