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

Autores/as

  • Gideon Adamu Shallangwa Ahmadu Bello University, Zaria
  • Adamu Uzairu Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
  • Victor O. Ajibola Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria
  • Hamza Abba Department of Chemistry, Ahmadu Bello University, Zaria, Nigeria

Palabras clave:

Cogumputational studies, oxidation reactions, reaction mechanisms, iodine, D-fructose

Resumen

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.Keywords: Cogumputational studies, oxidation reactions, reaction mechanisms, iodine, D-fructose Cite this ArticleShallangwa GA, Uzairu A, Ajibola VO, et al. A Preliminary Computational Study of the Mechanism of Oxidation of D-fructose by Iodine in the Gas Phase. Modern Chemistry. 2015; 6(2): 41–49p.

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Publicado

2015-08-07

Número

Vol. 6 Núm. 2 (2015)

Sección

Research Articles

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