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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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2016 |
| País: | Chile |
| Institución: | Agencia Nacional de Investigación y Desarrollo |
| Repositorio: | SciELO Chile |
| OAI Identifier: | oai:scielo:S0717-97072016000400002 |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400002 |
| Access Level: | acceso abierto |
| Palabra clave: | Thermodynamic cycle pKa proton affinity |
| Sumario: | 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 |
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