پديدآورندگان :
Kheirabadi Ramesh Ramesh.kheirabad@yahoo.com Department of Chemistry, Faculty of Sciences, Ferdowsi University of Mashhad, International Campus, Mashhad, Iran; , Izadyar Mohammad Computational Chemistry Research Center, Department of Chemistry, Faculty of Sciences, Ferdowsi University
of Mashhad, Mashhad, Iran
كليدواژه :
Computational Study , Ascorbic Acid , The quantum theory of atoms in molecules , Solvents Effects
چكيده فارسي :
The mechanism of oxidation of the ascorbic acid by hydrogen peroxide have been investigated by using the 6311++G(d,p) basis set of the density functional theory (DFT) method at the B3LYP level of theory. Thermodynamic and kinetic characteristics of proton transfer from ascorbic acid molecule to hydrogen peroxide as well as the equilibrium constants were calculated for the related processes. Different solvents and the reaction mixtures (reactant and transition state) were considered using the DFT solvation calculations. The quantum theory of atoms in molecules (QTAIM) analysis has been applied for the study of the interactions and the electron density at the BCP of the O-H in the solution which was more than gas phase at the TSs.
