Квантовохімічне дослідження механізму окиснення аскорбінової кислоти молекулярним киснем на поверхні кремнезему

• Date: 2012
• Main Authors: Demianenko, E. M., Ilchenko, M. M., Grebenyuk, A. G., Lobanov, V. V.
• Format: Article
• Language: Ukrainian
• Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2012
• Online Access: https://www.cpts.com.ua/index.php/cpts/article/view/178
• Journal Title: Chemistry, Physics and Technology of Surface

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 in...