Jordan University of Science and Technology
Theoretical study on the reaction of hydrogen atoms with aniline
Authors:
Marwan Batiha, Mohammednoor Altarawneh, Abdullah Alsofi, Mohammad Al-Harahsheh, Ibrahem Altarawneh, Saleh Alrawadieh
Abstract:
The reaction of aniline with hydrogen atom is
investigated herein using the hybrid meta-DFT functional
of BB1 K. Hydrogen atom is found to preferentially add at
an ortho position. However, the fate of the o-(C6H5NH2)H
adduct is found to be solely the deactivation of the initial
addition channel. The rate constant for the abstraction
channel (C6H5NH2 ? H ? C6H5NH ? H2) is fitted by the
expression 1.10 9 10-11 exp(-4,200/T) cm3 molecule-1
s-1. Our calculated rate constant for the abstraction channel
agrees very well with the available experimental
measurements. Satisfactory agreement is found between
calculated and experimental measurements for the displacement
channel (C6H5NH2 ? H ? C6H6 ? NH2). Our
detailed analysis for the corresponding displacements in
toluene and phenol suggests that the three systems exhibit
similar behavior with regard to the relative importance of
abstraction and displacement channels.