DFT and PM3 Computational Studies of the Reaction Mechanism of the Oxidation of L-Tyrosine by Iodine in the Gas Phase

Dublin Core

Title

DFT and PM3 Computational Studies of the Reaction Mechanism of the Oxidation of L-Tyrosine by Iodine in the Gas Phase

Subject

L-Tyrosine; Iodine; Enthalpies; Transition states; Reaction mechanism

Description

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. 

Creator

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

Source

Aceh International Journal of Science and Technology; Vol 3, No 2: May - August 2014
2088-9860

Publisher

Graduate School of Syiah Kuala University

Date

2014-07-15

Relation

http://jurnal.unsyiah.ac.id/AIJST/article/view/1485/1384

Format

application/pdf

Language

eng

Type

info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Peer-reviewed Article

Identifier

http://jurnal.unsyiah.ac.id/AIJST/article/view/1485
10.13170/aijst.3.2.1485