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4. Determining pKa values by simulation
In this section, we describe a particularly effective methodology for determining pK a values and mention the problems encountered in the process.
4.1 Determination of pKa values by identifying experimental and simulated curves
The methodology consists in comparing the results obtained from a judiciously chosen experiment to determine the pK a value(s) with those calculated for the same experimental conditions, by choosing different numerical values of the constant(s) to be determined.
The sine qua non condition for this methodology to be implemented is that the numerical value of the quantity that is both measured and calculated depends on the...
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Determining pKa values by simulation
Determination of pKa by potentiometry
Bibliography
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pK a values compiled by R. WIlliams http://www.fm.ehcc.kyoto-u.ac.jp/pKa_compilation_Williams_RipinEvans.pdf
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