Prediction of distribution of microspecies as function of the pH and its application for modeling of gallium complexing behaviour
+ corresponding author: jszegezdi@chemaxon.com, Discovery Group
* Chemaxon Ltd., 1031. Budapest, Záhony u. 7, Hungary
** 49005 Ukraine Dnepropetrovsk Pisargevsky str., 5, ISIC WESTA, Laboratory of clean water, prof. Fedin A.V.
Abstract
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 pK a 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.
ChemAxon – Software for Chemistry and Biology. 2013. URL: https://www.chemaxon.com/library/2013-eugm/2013-eu-posters/prediction-of-distribution-of-microspecies-as-function-of-the-ph-and-its-application-for-modeling-of-gallium-complexing-behaviour
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