Journal article
Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol isomers
The Journal of Physical Chemistry A, Vol.114(43), pp.11751-11760
2010
Abstract
Alkylated hydroxylated aromatics are major constituents of various types of fuels, including biomass and low-rank coal. In this study, thermochemical parameters are obtained for the various isomeric forms of methylbenzenediol isomers in terms of their enthalpies of formation, entropies, and heat capacities. Isodesmic work reactions are used in quantum chemical computations of the reaction enthalpies for O-H and H 2C-H bond fissions and the formation of phenoxy- and benzyl-type radicals. A reaction potential energy on the singlet-state surface surface is mapped out for the unimolecular decomposition of the 3-methylbenzene-1,2-diol isomer. According to the calculated high pressure-limit reaction rate constants, concerted hydrogen molecule elimination from the methyl group and the hydroxyl group, in addition to intermolecular H migration from the hydroxyl group, dominates the unimolecular decomposition at low to intermediate temperatures (T ≤ 1200 K). At higher temperatures, O-H bond fission and concerted water elimination are expected to become the sole decomposition pathways.
Details
- Title
- Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol isomers
- Authors/Creators
- M. Altarawneh (Author/Creator)A.H. Al-Muhtaseb (Author/Creator)B.Z. Dlugogorski (Author/Creator)E.M. Kennedy (Author/Creator)J.C. Mackie (Author/Creator)
- Publication Details
- The Journal of Physical Chemistry A, Vol.114(43), pp.11751-11760
- Publisher
- American Chemical Society
- Identifiers
- 991005540438007891
- Copyright
- © 2010 American Chemical Society.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- Citation topics
- 2 Chemistry
- 2.89 Ionic, Molecular & Complex Liquids
- 2.89.2129 Enthalpy Of Sublimation
- Web Of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical
- ESI research areas
- Chemistry