A theoretical study on ascorbic acid dissociation in water clusters View Full Text


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Article Info

DATE

2014-02-25

AUTHORS

Eugeniy Demianenko, Mykola Ilchenko, Anatoliy Grebenyuk, Victor Lobanov, Oksana Tsendra

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 (pKa) 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.FigureRoute of ascorbic acid dissociation in aqueous solution More... »

PAGES

2128

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-014-2128-5

DOI

http://dx.doi.org/10.1007/s00894-014-2128-5

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1023655502

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/24567154


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