A Preliminary Computational Study of the Mechanism of Oxidation of D-Fructose by Iodine in Gas Phase

Abstract

This paper presents a preliminary computational study of the mechanism of oxidation of
D-fructose by iodine in the gas phase. The study shows that the oxidation reactions proceeded in three consecutive elementary steps, in which three transition states were produced. The reactions also produced two intermediates. Heats of formation and other thermodynamic parameters of all species involved were also calculated and presented. The results obtained were based on the analyses of the computational energetics of the optimised reactants, intermediates, transition states and products of the reaction of iodine with D-fructose. The study showed that the enthalpies of reactions as well as the activation barriers of the respective elementary steps were found to be reasonably acceptable and were consistent with the mechanisms proposed