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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, p. 2124-2126Article 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, p. 2124-2126
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, id: diva2:555494
Available from: 2012-09-20 Created: 2012-09-20 Last updated: 2017-12-07Bibliographically approved

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