Theoretical investigation of the ethylbenzene with NH2 radical: H abstraction and addition reactions pathways

Kamal Siddique, Mohammednoor Altarawneh, Anam Saeed, Jeff Gore, Bogdan Z. Dlugogorski

Research output: Contribution to conferencePaperpeer-review


Thermal processes like pyrolysis of biomass and coal account for the interaction of alkylbenzenes with amidogen (NH2) radical. The NH2 radical evolves from the oxidation of ammonia and hydrogen cyanide in processes encompassing the transformation of nitrogenous fuels, with significant propositions to atmospheric and combustion systems. In this study, for the first time, we investigate the gas-phase mechanisms governing the reactions of ethylbenzene, as modelled alkylbenzene species, with NH2 radical. More specifically, we determine H abstractions and addition reactions of ethylbenzene with NH2. We compute standard reaction (Δr298) and activation (ΔHº298) enthalpies for H removal from the alkyl side chains (primary H and benzylic H) in ethylbenzene, as well as the addition of NH2 at the four possible sites (ipso, ortho, meta and para) of the ethylbenzene phenyl ring. The kinetic analysis of the interaction of ethylbenzene with NH2 shows that abstraction of benzylic H atom represents the exclusive plausible corridor at all temperatures. The computed mechanistic and kinetic parameters (fitted in the temperature range of 300-2000 K) entail high accuracy level and corroborate with the available literature measurements.

Original languageEnglish
Publication statusPublished - 2017
Externally publishedYes
Event11th Asia-Pacific Conference on Combustion, ASPACC 2017 - Sydney, Australia
Duration: Dec 10 2017Dec 14 2017


Conference11th Asia-Pacific Conference on Combustion, ASPACC 2017

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Energy Engineering and Power Technology
  • Fuel Technology
  • General Chemical Engineering


Dive into the research topics of 'Theoretical investigation of the ethylbenzene with NH2 radical: H abstraction and addition reactions pathways'. Together they form a unique fingerprint.

Cite this