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A theoretical study on ascorbic acid dissociation in water clusters

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Abstract

Dissociation of ascorbic acid in water has been studied by using a cluster model. It was examined by density functional theory (DFT) with the В3LYP, M06, and wB97XD functionals and a 6–311++G(d,p) basis set. The thermodynamic and kinetic characteristics of proton transfer from ascorbic acid molecule to water clusters were calculated as well as the equilibrium constants (pK a ) for the related processes. The used functionals in the DFT method together with continuum solvent models provided results close to the experimental data for the dissociation constant of ascorbic acid in aqueous solution.

Route of ascorbic acid dissociation in aqueous solution

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Acknowledgment

Authors are grateful to Professor Jerzy Leszczynski (Department of Chemistry and Biochemistry, Jackson State University, MS, USA) for providing access to computational resources.

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Authors and Affiliations

  1. Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17 General Naumov Str., Kyiv, 03164, Ukraine

    Eugeniy Demianenko, Anatoliy Grebenyuk, Victor Lobanov & Oksana Tsendra

  2. Institute of Molecular Biology and Genetics, National Academy of Sciences of Ukraine, 150 Zabolotnogo Str., Kyiv, 03143, Ukraine

    Mykola Ilchenko

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  1. Eugeniy Demianenko
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  2. Mykola Ilchenko
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Correspondence to Eugeniy Demianenko.

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Demianenko, E., Ilchenko, M., Grebenyuk, A. et al. A theoretical study on ascorbic acid dissociation in water clusters. J Mol Model 20, 2128 (2014). https://doi.org/10.1007/s00894-014-2128-5

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