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How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield ofDioxetane?
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-8453-5664
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2017 (English)In: Journal of Physical Chemistry Letters, ISSN 1948-7185, E-ISSN 1948-7185, Vol. 8, 3790-3794 p.Article in journal (Refereed) Published
Abstract [en]

Chemiluminescence is the emission of light as aresult of a nonadiabatic chemical reaction. The present work isconcerned with understanding the yield of chemiluminescence,in particular how it dramatically increases upon methylation of1,2-dioxetane. Both ground-state and nonadiabatic dynamics(including singlet excited states) of the decomposition reactionof various methyl-substituted dioxetanes have been simulated.Methyl-substitution leads to a significant increase in thedissociation time scale. The rotation around the O−C−C−Odihedral angle is slowed; thus, the molecular system stayslonger in the “entropic trap” region. A simple kinetic model isproposed to explain how this leads to a higher chemiluminescence yield. These results have important implications for the designof efficient chemiluminescent systems in medical, environmental, and industrial applications.

Place, publisher, year, edition, pages
2017. Vol. 8, 3790-3794 p.
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-215159DOI: 10.1021/acs.jpclett.7b01668OAI: oai:DiVA.org:kth-215159DiVA: diva2:1146689
Note

QC 20171004

Available from: 2017-10-03 Created: 2017-10-03 Last updated: 2017-10-04Bibliographically approved

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Farahani, Pooria

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