Demianenko Eugeniy, Ilchenko Mykola, Grebenyuk Anatoliy, Lobanov Victor, Tsendra Oksana
Chuiko Institute of Surface Chemistry, National Academy of Sciences of Ukraine, 17 General Naumov Str., Kyiv, 03164, Ukraine,
J Mol Model. 2014 Mar;20(3):2128. doi: 10.1007/s00894-014-2128-5. Epub 2014 Feb 25.
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.
通过使用簇模型研究了抗坏血酸在水中的离解。采用密度泛函理论（DFT），使用В3LYP、M06和wB97XD泛函以及6-311++G(d,p)基组进行了研究。计算了质子从抗坏血酸分子转移到水簇的热力学和动力学特征以及相关过程的平衡常数（pK a）。DFT方法中使用的泛函与连续介质溶剂模型一起提供了与抗坏血酸在水溶液中离解常数的实验数据相近的结果。
