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Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase
International Journal of Computational and Theoretical Chemistry
Volume 3, Issue 2, March 2015, Pages: 6-18
Received: Mar. 24, 2015; Accepted: Apr. 8, 2015; Published: May 7, 2015
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Gideon Adamu Shallangwa, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria
Adamu Uzairu, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria
Victor Olatunji Ajibola, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria
Hamza Abba, Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria
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The reaction mechanisms of the oxidation of hydrazine / hydrazinium ion by iodine have been studied using 6311+G** basis set of the density functional theory (DFT) method at the B3LYP level of computation. The study shows that the oxidation reactions can proceed via four independent routes or pathways that can be separately monitored. Two of the proposed pathways involved a two-step reaction mechanism each, in which two transition states were produced while each of the other two routes involved three-step reaction mechanism in which three activated complexes were produced. The results obtained were based on the analyses of the computational energetics of the optimized reactants, intermediates, transition states and products of the reaction of iodine with hydrazine / hydrazinium ion. The study showed that all the four proposed routes were possible by comparing the enthalpies of reactions of the four proposed pathways as well as the activation barriers of the respective rate determining steps which were found to be reasonably acceptable. Rate laws, which were consistent with the written mechanisms, were also derived for each of the proposed mechanisms.
DFT Calculations, Reaction Mechanisms, Rate Laws, Iodine, Hydrazine, Transition States
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Gideon Adamu Shallangwa, Adamu Uzairu, Victor Olatunji Ajibola, Hamza Abba, Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase, International Journal of Computational and Theoretical Chemistry. Vol. 3, No. 2, 2015, pp. 6-18. doi: 10.11648/j.ijctc.20150302.11
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