19th Iranian Physical Chemistry Conference , 2016-09-12

Title : ( THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES )

Authors: ramesh kheirabadi , Mohammad Izadyar ,

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The mechanism of oxidation of the ascorbic acid by hydrogen peroxide have been examined by using the 6-311++G(d,p) basis set of the density functional theory (DFT) method at the B3LYP level of theory. The thermodynamic characteristics of proton transfer from vitamin C molecule to hydrogen peroxide was calculated. Vitamin C is very easily decomposed by increases in the temperature, it will be oxidized to L-dehydroascorbat. Oxidation of vitamin C was measured at 298, 303, 308 and 313 K. The results of this research indicate that the Gibbs free energies of the oxidation of ascorbic acid at these temperatures are -59.96, -60.02, -60.03 and -60.04 kcal.mol-1, respectively. The rate constants of hydrogen peroxide scavenging in the presence of vitamin C are 59.0×1011, 60.0×1011, 61.1×1011 and 62.1×1011 s-1, respectively. The activation energy and the pre-exponential factor for the oxidation of ascorbic acid were found to be 0.62 kcal. mol-1 and 168.64 s-1. Global electron density transfer (GEDT) and the atomic charges given by the natural population analysis (NPA) at the most important points involved in this process have been calculated.

Keywords

, Vitamin C, Scavenger, Antioxidant, Kinetics, Hydrogen
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@inproceedings{paperid:1058584,
author = {Kheirabadi, Ramesh and Izadyar, Mohammad},
title = {THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES},
booktitle = {19th Iranian Physical Chemistry Conference},
year = {2016},
location = {Rasht, IRAN},
keywords = {Vitamin C; Scavenger; Antioxidant; Kinetics; Hydrogen peroxide},
}

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%0 Conference Proceedings
%T THERMODYNAMIC AND KINETIC STUDY OF HYDROGEN PEROXIDE SCAVENGING IN THE PRESENCE OF VITAMIN C AS AN ANTIOXIDANT IN DIFFERENT TEMPERATURES
%A Kheirabadi, Ramesh
%A Izadyar, Mohammad
%J 19th Iranian Physical Chemistry Conference
%D 2016

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