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Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution by J. I. Mujika; J. M. Ugalde; X. Lopez is a Chemistry article available to read on EtoBox.

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Citrate is the main low mass molecule chelator of aluminum in serum, and knowledge of the interaction mode of this organic molecule with this cation is necessary to understand aluminum speciation in biosystems. However, the 1 : 1 complexation of citric acid to Al(III) is a complex process due to the myriad of coordination sites and protonation states of this molecule. Moreover, due to the acidic character of the complex, its entire experimental characterization is elusive. The system is also challenging from a computational point of view, due to the difficulties in getting a balanced estimation of the large range of solvation free energies encountered for the different protonation states of a multiprotic acid in both situations, complexed and uncomplexed with a trivalent cation. Herein, the deprotonation process of the free citric acid in solution and that interacting with Al(III) have been investigated considering all possible coordination modes and protonation states of the citric acid. All the structures were optimized in solution combining the B3LYP density function method with the polarizable continuum IEFPCM model. In addition, different schemes have been employed to obtain r

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Author

J. I. Mujika; J. M. Ugalde; X. Lopez

Publisher

Royal Society of Chemistry (RSC)

Published

2012

Language

EN

Field

Chemistry (Physical Sciences)