Jordan University of Science and Technology

Theoretical study on the reaction of hydrogen atoms with aniline

Marwan Batiha, Mohammednoor Altarawneh, Abdullah Alsofi, Mohammad Al-Harahsheh, Ibrahem Altarawneh, Saleh Alrawadieh

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.