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How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane?
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-9418-6579
Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, BR-05508000 Sao Paulo, Brazil..
Univ Liege, Dept Chim, Allee 6 Aout 11, B-4000 Liege, Belgium..
Univ Alcala De Henares, Dept Quim Fis, E-28871 Madrid, Spain..
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2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, no 16, 3790-3794 p.Article in journal (Refereed) Published
Abstract [en]

Chemiluminescence is the emission of light as a result of a nonadiabatic chemical reaction. The present work is concerned with understanding the yield of chemiluminescence, in particular how it dramatically increases upon methylation of 1,2-dioxetane. Both ground-state and nonadiabatic dynamics (including singlet excited states) of the decomposition reaction of various methyl-substituted dioxetanes have been simulated. Methyl-substitution leads to a significant increase in the dissociation time scale. The rotation around the O-C-C-O dihedral angle is slowed; thus, the molecular system stays longer in the "entropic trap" region. A simple kinetic model is proposed to explain how this leads to a higher chemiluminescence yield. These results have important implications for the design of efficient chemiluminescent systems in medical, environmental, and industrial applications.

Place, publisher, year, edition, pages
AMER CHEMICAL SOC , 2017. Vol. 8, no 16, 3790-3794 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-334304DOI: 10.1021/acs.jpclett.7b01668ISI: 000408187400012PubMedID: 28749694OAI: oai:DiVA.org:uu-334304DiVA: diva2:1159776
Funder
Swedish Research Council, 2016-03398
Available from: 2017-11-23 Created: 2017-11-23 Last updated: 2017-11-23Bibliographically approved

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Vacher, MorganeKarlsson, Hans O.Fernández Galván, IgnacioLindh, Roland

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