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.
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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.
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|Publisher:||Springer New York|
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