Prediction of distribution of microspecies as function of the pH and its application for modeling of gallium complexing behaviour

poster · 8 years ago
by József Szegezdi, Ferenc Csizmadia, Alexander Fedin (ChemAxon, ISIC Westa)
Calculator Plugins (logP logD pKa etc...)
Polyprotic acids are ionized in aqueous solution in a wide pH range. The distribution of the ionized species is a multimodal function of the solution pH. Most of the physical-chemical model of a solution requires information about the pKa values of the molecules. In the present calculation a "trihydroxyfluorone" derivative, TOF, investigated in a complex formation reaction with Gallium ions. The metal elements in the XIII. group of the periodic system has significant rule both in medical applications and in pharmaceutical chemistry as well. For example Gallium has a wide range of usage in isotope medicine. Download poster here