Quantum Chemical Study on the Oxidation Mechanism of Ascorbic Acid with Molecular Oxygen on Silica Surface

Authors

  • E. M. Demianenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • M. M. Ilchenko Institute of Molecular Biology and Genetics of National Academy of Sciences of Ukraine
  • A. G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine

Abstract

The oxidation mechanisms have been studied of ascorbic acid molecule and monoanion with molecular oxygen in aqueous medium within the frameworks of density functional theory method with functional B3LYP, basis sets 6-31G(d,p) and 6-311++G(d,p), the CPCM model for solvent effect being applied. The interaction of oxygen molecule with partly dissociated ascorbic acid molecule under ambient conditions has been shown to be more profitable than that with undissociated ascorbic acid.

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(1)
Demianenko, E. M.; Ilchenko, M. M.; Grebenyuk, A. G.; Lobanov, V. V. Quantum Chemical Study on the Oxidation Mechanism of Ascorbic Acid With Molecular Oxygen on Silica Surface. Him. Fiz. Tehnol. Poverhni 2012, 3, 325-329.

Issue

Vol. 3 No. 3 (2012): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni

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Articles

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