International Journal of Computational and Theoretical Chemistry

Volume 3, Issue 2, March 2015

  • 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

    Issue: Volume 3, Issue 2, March 2015
    Pages: 6-18
    Received: 24 March 2015
    Accepted: 8 April 2015
    Published: 7 May 2015
    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 pr... Show More