Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase

Gideon Adamu Shallangwa; Adamu Uzairu; Victor Olatunji Ajibola; Hamza Abba

doi:doi:10.11648/j.ijctc.20150302.11

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Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase

Gideon Adamu Shallangwa, Adamu Uzairu, Victor Olatunji Ajibola, Hamza Abba

Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 2)

Received: 24 March 2015 Accepted: 8 April 2015 Published: 7 May 2015

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Abstract

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.

Published in	International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 2)
DOI	10.11648/j.ijctc.20150302.11
Page(s)	6-18
Creative Commons	This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.
Copyright	Copyright © The Author(s), 2015. Published by Science Publishing Group

Keywords

DFT Calculations, Reaction Mechanisms, Rate Laws, Iodine, Hydrazine, Transition States

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Gideon Adamu Shallangwa, Adamu Uzairu, Victor Olatunji Ajibola, Hamza Abba. (2015). 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, 3(2), 6-18. https://doi.org/10.11648/j.ijctc.20150302.11

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ACS Style

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. Int. J. Comput. Theor. Chem. 2015, 3(2), 6-18. doi: 10.11648/j.ijctc.20150302.11

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AMA Style

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. Int J Comput Theor Chem. 2015;3(2):6-18. doi: 10.11648/j.ijctc.20150302.11

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@article{10.11648/j.ijctc.20150302.11,
  author = {Gideon Adamu Shallangwa and Adamu Uzairu and Victor Olatunji Ajibola and Hamza Abba},
  title = {Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {3},
  number = {2},
  pages = {6-18},
  doi = {10.11648/j.ijctc.20150302.11},
  url = {https://doi.org/10.11648/j.ijctc.20150302.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150302.11},
  abstract = {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.},
 year = {2015}
}

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TY  - JOUR
T1  - Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase
AU  - Gideon Adamu Shallangwa
AU  - Adamu Uzairu
AU  - Victor Olatunji Ajibola
AU  - Hamza Abba
Y1  - 2015/05/07
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.20150302.11
DO  - 10.11648/j.ijctc.20150302.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 6
EP  - 18
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20150302.11
AB  - 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.
VL  - 3
IS  - 2
ER  -

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Author Information

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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APA Style

Gideon Adamu Shallangwa, Adamu Uzairu, Victor Olatunji Ajibola, Hamza Abba. (2015). 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, 3(2), 6-18. https://doi.org/10.11648/j.ijctc.20150302.11

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ACS Style

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. Int. J. Comput. Theor. Chem. 2015, 3(2), 6-18. doi: 10.11648/j.ijctc.20150302.11

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AMA Style

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. Int J Comput Theor Chem. 2015;3(2):6-18. doi: 10.11648/j.ijctc.20150302.11

Copy | Download

@article{10.11648/j.ijctc.20150302.11,
  author = {Gideon Adamu Shallangwa and Adamu Uzairu and Victor Olatunji Ajibola and Hamza Abba},
  title = {Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase},
  journal = {International Journal of Computational and Theoretical Chemistry},
  volume = {3},
  number = {2},
  pages = {6-18},
  doi = {10.11648/j.ijctc.20150302.11},
  url = {https://doi.org/10.11648/j.ijctc.20150302.11},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijctc.20150302.11},
  abstract = {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.},
 year = {2015}
}

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TY  - JOUR
T1  - Computational Study of the Mechanism of the Oxidation of Hydrazine / Hydrazinium Ion by Iodine in the Gas Phase
AU  - Gideon Adamu Shallangwa
AU  - Adamu Uzairu
AU  - Victor Olatunji Ajibola
AU  - Hamza Abba
Y1  - 2015/05/07
PY  - 2015
N1  - https://doi.org/10.11648/j.ijctc.20150302.11
DO  - 10.11648/j.ijctc.20150302.11
T2  - International Journal of Computational and Theoretical Chemistry
JF  - International Journal of Computational and Theoretical Chemistry
JO  - International Journal of Computational and Theoretical Chemistry
SP  - 6
EP  - 18
PB  - Science Publishing Group
SN  - 2376-7308
UR  - https://doi.org/10.11648/j.ijctc.20150302.11
AB  - 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.
VL  - 3
IS  - 2
ER  -

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