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All Journal Aceh International Journal of Science and Technology
Victor O. Ajibola
Department of Chemistry, Ahmadu Bello University, Zaria. Nigeria
Agriculture, Biological Sciences & Forestry Chemical Engineering, Chemistry & Bioengineering Control & Systems Engineering Decision Sciences, Operations Research & Management Earth & Planetary Sciences

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DFT and PM3 Computational Studies of the Reaction Mechanism of the Oxidation of L-Tyrosine by Iodine in the Gas Phase Gideon A. Shallangwa; Adamu Uzairu; Victor O. Ajibola; Hamza Abba
Aceh International Journal of Science and Technology Vol 3, No 2 (2014): August 2014
Publisher : Graduate Program of Syiah Kuala University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (600.041 KB) | DOI: 10.13170/aijst.3.2.1485

Abstract

Abstract - The oxidation of L-Tyrosine by molecular iodine was studied using semi-empirical and density functional theory methods. Molecular information such as net charges, values of frontier orbital energies, composition, proportions and bonding contribution were obtained and analyzed. Thus, possible reactive sites were proposed and the reaction mechanism was postulated. The postulated transition states, intermediates and products were also computed using the PM3 and DFT methods. Computed enthalpies of the oxidation reaction at standard conditions for the PM3 and DFT calculation were 216.97 kJ/mol and -36327404.72 kJ/mol respectively. The calculated ΔGo andΔSo, for the transition states according to the DFT model were both large and negative indicating that the processes were exergonic associative substitution reactions. 
Co-Authors Adamu Uzairu Gideon A. Shallangwa Hamza Abba