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Enthalpies of formation of the benzyloxyl, benzylperoxyl, hydroxyphenyl radicals and related species on the potential energy surface for the reaction of toluene with the hydroxyl radical

preprint
revised on 05.03.2019 and posted on 05.03.2019 by Oscar Ventura, Martina Kieninger, Zoi Salta, Agnie M. Kosmas, Vincenzo Barone

The reaction of toluene (T) with OH produces addition products as well as the benzyl radical (TR). TR can react with OH or O2 to produce oxygenated species, for many of which there is no experimental information available. We present here theoretically determined heats of formation (HFs) of 17 such species using the non-isodesmic reactions on the potential energy surface (PES) of TR+O2 and T+OH+O2. For those species the experimental HFs of which are known, we obtained a good correlation between experimental and theoretical values at the G4 (r2=0.999) and M06/cc-pVQZ (r2=0.997) levels, thus showing the goodness of the methods used. Previously unknown HFs of other radicals (benzyloxyl, spiro [1,2-dioxetane benzyl], hydroxyphenyl, and benzylperoxyl) and closed shell species (salicylic alcohol, benzo[b]oxetane and p-hydroxy cyclohexa-2,5-dienone) were later determined using those methods.


Funding

ANII, Pedeciba, CSIC

History

Email Address of Submitting Author

oscar.n.ventura@gmail.com

Institution

CCBG-DETEMA, Facultad de Química, Universidad de la República

Country

Uruguay

ORCID For Submitting Author

0000-0001-5474-0061

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Version 2.0

Exports