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A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone: Substitution effects and charge-transfer induced electron excitation
Department of Theoretical Chemistry, Lund University.ORCID iD: 0000-0001-7567-8295
2009 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 484, no 1-3, 69-75 p.Article in journal (Refereed) Published
Abstract [en]

The gas-phase decompositions of a thiazole-substituted dioxetanone, in both the natural and anionic forms, were investigated theoretically in a CASSCF/CASPT2 study. The neutral conjugated thiazole (with or without a hydroxyl group) substitution on the dioxetanone has no evident effect on the dissociation; however, a subsequent deprotonation - invoking charge-transfer excitations from the thiazole to the dioxetanone moiety - will dramatically change the reaction mechanism from stepwise to concerted, and reduce the activation barrier by similar to 8 kcal mol(-1). These findings are helpful for the better understanding of dioxetanone chemiluminescence and the charge-transfer induced electron excitation in chemi- and bioluminescence processes.

Place, publisher, year, edition, pages
2009. Vol. 484, no 1-3, 69-75 p.
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-143867DOI: 10.1016/j.cplett.2009.11.009OAI: oai:DiVA.org:uu-143867DiVA: diva2:392346
Available from: 2011-01-26 Created: 2011-01-25 Last updated: 2015-01-08Bibliographically approved

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