Journal article
Interaction of NH2 radical with alkylbenzenes
Combustion and Flame, Vol.200, pp.85-96
2019
Abstract
Abstraction of a hydrogen atom from the alkyl side chain, attached to a benzene ring, by the amidogen radical (NH2), plays a critical importance in thermal processes that involve the presence of alkylbenzene species and NH2-containing species, as in the pyrolysis of biomass. Yet, literature provides no thermo-kinetic account of this important category of reactions. In this contribution, we compute standard reaction (ΔrH°298) and activation enthalpies (Δ⧧H°298) for H removal from the alkyl side chains in toluene, ethylbenzene and n-propylbenzene, as well as addition of NH2 at the four possible sites of the phenyl ring in toluene and ethylbenzene. Abstraction of the benzylic H atom in toluene constitutes the sole feasible channel at all temperatures. The same finding applies to ethylbenzene, albeit with a gradual increase of the contribution from the channel of abstraction of primary's H with increasing temperatures. The rate constant of the abstraction of benzylic H in n-propylbenzene dominates that of the primary and secondary H atoms. Computed branching ratios confirm the dominance of H abstraction corridors over the addition channels, even at low temperatures. For primary's H abstraction reactions, comparing reaction rate constants of alkylbenzenes with those of the analogous sites in alkanes indicates a noticable influence of the aromatic ring on the reaction rate constants. The results of the present calculations apply to any branched aromatic hydrocarbon interacting with the NH2 radical.
Details
- Title
- Interaction of NH2 radical with alkylbenzenes
- Authors/Creators
- K. Siddique (Author/Creator) - Murdoch UniversityM. Altarawneh (Author/Creator) - Al-Hussein Bin Talal UniversityA. Saeed (Author/Creator) - Murdoch UniversityZ. Zeng (Author/Creator) - Murdoch UniversityJ. Gore (Author/Creator) - Dyno Nobel Asia Pacific Pty Ltd, Mt Thorley, NSW 2330, AustraliaB.Z. Dlugogorski (Author/Creator) - Murdoch University
- Publication Details
- Combustion and Flame, Vol.200, pp.85-96
- Publisher
- Elsevier Inc
- Identifiers
- 991005545318307891
- Copyright
- © 2018 The Combustion Institute.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
Metrics
69 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 7 Engineering & Materials Science
- 7.177 Combustion
- 7.177.238 Combustion Dynamics
- Web Of Science research areas
- Energy & Fuels
- Engineering, Chemical
- Engineering, Mechanical
- Engineering, Multidisciplinary
- Thermodynamics
- ESI research areas
- Engineering