Analysis of the reaction kinetics of aminotoluene molecule through DFT method

Abstract

In this study, the most probable reaction paths of aminotoluene (o-toluidine) molecule with OH radical were analyzed. The optimized geometry was calculated via Gauss View 5. Subsequently, the lowest energy status was found out through geometric optimization via Gaussian 09 programme. The geometric structure analysis and bond lengths were also calculated. This study aims to determine the most probable path for the product distribution of aminotoluene and OH radical interaction in gas phase and aqueous media. Quantum mechanical methods were used to indicate the impact of reaction rate over primary intermediate, hydroxylated intermediate, and finally the impact of water solvent. With the aim to determine the intermediates occurring at the reaction of aminotoluene degradation, geometric optimization of the reactant and transition status complexes were realized through Density Functional Theory (DFT) method. Based on the Quantum mechanical calculation, all probable rate constants of reaction paths were calculated by using Transition Status Theory (TST). For the determination of the transition status of the reaction, C-O bonds were taken as reference. Activation energy for probable reaction paths of all transition status complexes, and their most stable state were calculated from the thermodynamic perspective for the gas phase and aqueous media. The impact of water solvent was investigated by using COSMO as the solvation model.