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AuthorAbdel-Rahman M.A.
AuthorShibl M.F.
AuthorEl-Demerdash S.H.
AuthorEl-Nahas A.M.
Available date2020-04-01T06:50:38Z
Publication Date2019
Publication NameComputational and Theoretical Chemistry
ResourceScopus
ISSN2210271X
URIhttp://dx.doi.org/10.1016/j.comptc.2019.112634
URIhttp://hdl.handle.net/10576/13567
AbstractIn the present work, the gas phase reaction of OH radical initiated O-toluidine (OTOD) oxidation is investigated at ROCBS-QB3. Different pathways for OH radical additions to the benzene ring sites and H-atom abstractions are explored in details. At 200 K, the oxidation mechanism of OTOD is thoroughly dominated by the OH-addition to the aromatic ring, whereas the main favorable route is the OH addition to C2 atom with a branching ratio of 52.76%. Raising temperature to 1000 K, the total abstraction of amine's hydrogens becomes the main oxidation pathway for OTOD with contributions of 29.29%. The atmospheric lifetimes of aniline and OTOD are calculated to be 20.74 and 11.23 min., respectively. The fate of OTOD-OH2 (P2) adduct with atmospheric O2 molecule is inspected using the unimolecular Rice-Ramsperger-Kassel-Marcus (RRKM-ME) to verify our results at transition state theory (TST) and shows pressure and temperature dependence of the secondary oxidation mechanism. - 2019 Elsevier B.V.
Languageen
PublisherElsevier B.V.
SubjectKinetics
O-toluidine
OH oxidant
ROCBS-QB3
RRKM-ME
Thermochemistry
TitleFirst-principle studies on the gas phase OH-initiated oxidation of O-toluidine
TypeArticle
Volume Number1170
dc.accessType Abstract Only


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