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Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2007 (English)In: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 111, no 32, 8013-8019 p.Article in journal (Refereed) Published
Abstract [en]

The thermal decomposition of 1,2-dioxetane and the associated production of chemiluminescent products, model for a wide range of chemiluminescent reactions, has been studied at the multistate multiconfigurational second-order perturbation level of theory. This study is in qualitative and quantitative agreement with experimental observations with respect to the activation energy and the observed increase of triplet and singlet excited products as substituents are added to the parent molecule. The, previously incomplete, reaction mechanism of the chemiluminescence of 1,2-dioxetane is now rationalized and described as mainly due to a particular form of entropic trapping.

Place, publisher, year, edition, pages
2007. Vol. 111, no 32, 8013-8019 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143888DOI: 10.1021/jp074063gPubMedID: 17636973OAI: oai:DiVA.org:uu-143888DiVA: diva2:392343
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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Lindh, Roland
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