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,
- PKa,
- Proton affinity
Copyright (c) 2017 Hernández T. Carlos
This work is licensed under a Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International License.
Abstract
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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