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Mechanism of activa...
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Augusto, Felipe A.Uppsala universitet,Teoretisk kemi,Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, Sao Paulo, Brazil.
(author)
Mechanism of activated chemiluminescence of cyclic peroxides : 1,2-dioxetanes and 1,2-dioxetanones
- Article/chapterEnglish2017
Publisher, publication year, extent ...
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2017
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Royal Society of Chemistry,2017
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printrdacarrier
Numbers
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LIBRIS-ID:oai:DiVA.org:uu-320470
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https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-320470URI
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https://doi.org/10.1039/c6cp08154aDOI
Supplementary language notes
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Language:English
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Summary in:English
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Subject category:ref swepub-contenttype
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Subject category:art swepub-publicationtype
Notes
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Almost all chemiluminescent and bioluminescent reactions involve cyclic peroxides. The structure of the peroxide and reaction conditions determine the quantum efficiency of light emission. Oxidizable fluorophores, the so-called activators, react with 1,2-dioxetanones promoting the former to their first singlet excited state. This transformation is inefficient and does not occur with 1,2-dioxetanes; however, they have been used as models for the efficient firefly bioluminescence. In this work, we use the SA-CASSCF/CASPT2 method to investigate the activated chemiexcitation of the parent 1,2-dioxetane and 1,2-dioxetanone. Our findings suggest that ground state decomposition of the peroxide competes efficiently with the chemiexcitation pathway, in agreement with the available experimental data. The formation of non-emissive triplet excited species is proposed to explain the low emission efficiency of the activated decomposition of 1,2-dioxetanone. Chemiexcitation is rationalized considering a peroxide/activator supermolecule undergoing an electron-transfer reaction followed by internal conversion.
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Francés-Monerris, AntonioUppsala universitet,Teoretisk kemi,Univ Valencia, Inst Ciencia Mol, POB 22085, Valencia 46071, Spain.
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Fdez. Galván, Ignacio,1977-Uppsala universitet,Teoretisk kemi(Swepub:uu)ignga749
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Roca-Sanjuán, DanielUniv Valencia, Inst Ciencia Mol, POB 22085, Valencia 46071, Spain.
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Bastos, Erick L.Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, Sao Paulo, Brazil.
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Baader, Wilhelm J.Univ Sao Paulo, Inst Quim, Dept Quim Fundamental, Av Prof Lineu Prestes 748, Sao Paulo, Brazil.
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Lindh, Roland,1958-Uppsala universitet,Teoretisk kemi(Swepub:uu)rolli621
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Uppsala universitetTeoretisk kemi
(creator_code:org_t)
Related titles
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In:Physical Chemistry, Chemical Physics - PCCP: Royal Society of Chemistry19:5, s. 3955-39621463-90761463-9084
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