Journal article
A computational study of the ozonolysis of sabinene
Theoretical Chemistry Accounts, Vol.138(2), Article number 30
2019
Abstract
The ozonolysis of sabinene has been computationally studied at multiple levels of theory. The reaction proceeds through the so-called Criegee mechanism via the formation of a primary ozonide with two different conformations that dissociate into non-interconvertible zwitterionic Criegee intermediate (syn and anti) conformers and a carbonyl compound. The results show that the decomposition of the Criegee intermediate proceeds through different dissociation pathways. Possible pathways involve the formation of a vinyl hydroperoxide or a dioxirane ester. An alternative novel pathway that does not involve Criegee intermediate formation, but rather epoxide formation, is also investigated. The dissociation of the anti-Criegee intermediate to sabina ketone and OH radicals via the vinyl hydroperoxide pathway is more favorable than the analogous syn-Criegee intermediate dissociation. The calculations show that, between the two competing channels (the ester and vinyl hydroperoxide pathways), the ester pathway is more probable, particularly from the syn-Criegee intermediate. Furthermore, the reactions have been studied in the presence of H2O as a spectator molecule. Interestingly, it had a negligible effect on the energy barrier of the syn-ozone addition as it stabilized all the stationary points. All reactions were found to be strongly exothermic, except in the case of the dissociation of the syn-Criegee intermediate through the vinyl hydroperoxide pathway, where the reaction is endothermic.
Details
- Title
- A computational study of the ozonolysis of sabinene
- Authors/Creators
- M.H. Almatarneh (Author/Creator) - University of JordanI.A. Elayan (Author/Creator) - University of JordanM. Altarawneh (Author/Creator) - Al-Hussein Bin Talal UniversityJ.W. Hollett (Author/Creator) - University of Winnipeg
- Publication Details
- Theoretical Chemistry Accounts, Vol.138(2), Article number 30
- Publisher
- Springer New York LLC
- Identifiers
- 991005541336207891
- Copyright
- © 2019, Springer-Verlag GmbH Germany, part of Springer Nature
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
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