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Theoretical study on the reaction of hydrogen atoms with aniline

Batiha, M., Altarawneh, M., Alsofi, A., Al-Harahsheh, M., Altarawneh, I. and Alrawadieh, S. (2011) Theoretical study on the reaction of hydrogen atoms with aniline. Theoretical Chemistry Accounts, 129 (6). pp. 823-832.

Link to Published Version: http://dx.doi.org/10.1007/s00214-011-0940-x
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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 × 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.

Publication Type: Journal Article
Publisher: Springer New York
URI: http://researchrepository.murdoch.edu.au/id/eprint/22712
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