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Comment on "€œDensity functional theory study of 1,2-€dioxetanone decomposition in condensed phase€"
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0002-1312-1202
Univ Chicago, James Franck Inst, Dept Chem, Chicago, IL 60637 USA.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Theoretical Chemistry.ORCID iD: 0000-0001-7567-8295
2012 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 33, no 26, 2124-2126 p.Article in journal, Letter (Refereed) Published
Abstract [en]

In the preceding paper results are presented, which are in serious conflict with state-of-the-art ab initio method. Based on these new results the authors propose a new explanation of the reason for the preferential production of a phosphorescent state. Here we show that these controversial results are flawed, since the model use exclude biradical electron structures.

Place, publisher, year, edition, pages
2012. Vol. 33, no 26, 2124-2126 p.
Keyword [en]
1, 2-dioxetanone, thermal dissociation, chemiluminescence
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-181242DOI: 10.1002/jcc.23040ISI: 000308588700010PubMedID: 22696241OAI: oai:DiVA.org:uu-181242DiVA: diva2:555494
Available from: 2012-09-20 Created: 2012-09-20 Last updated: 2016-10-27Bibliographically approved

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Roca-Sanjuan, DanielLundberg, MarcusLindh, Roland
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