A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions

This work reports density functional and composite model chemistry calculations performed on the reactions of toluene with the hydroxyl radical. Both the experimentally observed H-abstraction from the methyl group and possible OH-additions to the phenyl ring were investigated. Reaction enthalpies an...

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Veröffentlicht in:	Theoretical chemistry accounts 2020-07, Vol.139 (7), Article 112
Hauptverfasser:	Salta, Zoi, Kosmas, Agnie M., Segovia, Marc E., Kieninger, Martina, Ventura, Oscar N., Barone, Vincenzo
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic/Molecular Structure and Spectra Benzaldehyde Chemistry Chemistry and Materials Science Cresols Enthalpy Hydroxyl radicals Inorganic Chemistry Organic Chemistry Physical Chemistry Prof. Fernando R. Ornellas Festschrift Regular Article Room temperature Theoretical and Computational Chemistry Toluene
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