A theoretical study on ascorbic acid dissociation in water clusters

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...

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Bibliographic Details
Published in:Journal of molecular modeling 2014-03, Vol.20 (3), p.2128-2128, Article 2128
Main Authors: Demianenko, Eugeniy, Ilchenko, Mykola, Grebenyuk, Anatoliy, Lobanov, Victor, Tsendra, Oksana
Format: Article
Language:English
Subjects:
Ascorbic Acid - chemistry
Characterization and Evaluation of Materials
Chemistry
Chemistry and Materials Science
Computer Appl. in Life Sciences
Computer Applications in Chemistry
Kinetics
Models, Chemical
Models, Molecular
Molecular Medicine
Molecular Structure
Original Paper
Protons
Solvents - chemistry
Theoretical and Computational Chemistry
Thermodynamics
Water - chemistry
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Summary: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. Figure Route of ascorbic acid dissociation in aqueous solution
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-014-2128-5