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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| Language: | English |
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Sociedad Chilena de Química
2016
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| Online Access: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072016000400002 |
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