A DFT-based investigation of hydrogen abstraction reactions from methylated polycyclic aromatic hydrocarbons.
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Summary
The focus lies on one of the key reaction classes within the coke formation process: hydrogen abstraction reactions induced by a methyl radical from methylated benzenoid species.
- Type
- article
- Published
- 2008-11-10
- Cited by
- 27
- References
- 83
- OpenAlex
- https://openalex.org/W18924221
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:23371527
Keywords
Art
References
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- Investigation on chemical structures of premixed toluene flames at low pressure
- Ambient reaction kinetics of atmospheric oxygenated organics with the OH radical: a computational methodology study.
- Identification of intermediates in zeolite-catalyzed reactions by in situ UV/Vis microspectroscopy and a complementary set of molecular simulations.
- Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters.
- Validation of DFT-based methods for predicting qualitative thermochemistry of large polyaromatics.
- Kinetic study of the formation of triphenylene from the condensation of C12H10 + C6H5
- Competitive reactions of organophosphorus radicals on coke surfaces.
- Spectroscopic tracking of mechanochemical reactivity and modification of a hydrothermal char
- Steric Effect and Evolution of Surface Species in the Hydrodeoxygenation of Bio-Oil Model Compounds over Pt/HBEA
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- Impact of Conjugation and Hyperconjugation on the Radical Stability of Allylic and Benzylic Systems: A Theoretical Study.
- Reaction kinetics of hydrogen abstraction from polycyclic aromatic hydrocarbons by H atoms.
- The Nature of Stable Char Radicals: An ESR and DFT Study of Structural and Hydrogen Bonding Requirements.
- Efficient hydrodeoxygenation of guaiacol and fast-pyrolysis oil from rice straw over PtNiMo/SBA-15 catalyst for co-processing in fluid catalytic cracking process
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