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Dynamical Insights into the Decomposition of 1,2-Dioxetane
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-9418-6579
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-9361-2759
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-5366-4949
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-0684-7689
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2017 (English)In: Journal of Chemical Theory and Computation, ISSN 1549-9618, E-ISSN 1549-9626, Vol. 13, no 6, 2448-2457 p.Article in journal (Refereed) Published
Abstract [en]

Chemiluminescence in 1,2-dioxetane occurs through a thermally activated decomposition reaction into two formaldehyde molecules. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction have been simulated, starting from the first O–O bond-breaking transition structure. The ground-state dissociation occurs between t = 30 fs and t = 140 fs. The so-called entropic trap leads to frustrated dissociations, postponing the decomposition reaction. Specific geometrical conditions are necessary for the trajectories to escape from the entropic trap and for dissociation to be possible. The singlet excited states participate as well in the trapping of the molecule: dissociation including the nonadiabatic transitions to singlet excited states now occurs from t = 30 fs to t = 250 fs and later. Specific regions of the seam of the So/S1 conical intersections that would "retain" the molecule for longer on the excited state have been identified.

Place, publisher, year, edition, pages
2017. Vol. 13, no 6, 2448-2457 p.
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-329717DOI: 10.1021/acs.jctc.7b00198ISI: 000403530100009PubMedID: 28437611OAI: oai:DiVA.org:uu-329717DiVA: diva2:1146373
Funder
Swedish Research Council, 2012-3910
Available from: 2017-10-02 Created: 2017-10-02 Last updated: 2017-10-02Bibliographically approved

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Vacher, MorganeBrakestad, AndersKarlsson, Hans O.Fernández Galván, IgnacioLindh, Roland

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