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Mechanistic study of the unimolecular decomposition of 1,2-dioxetanedione

Title
Mechanistic study of the unimolecular decomposition of 1,2-dioxetanedione
Type
Article in International Scientific Journal
Year
2013
Authors
Luis Pinto da Silva
(Author)
Other
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Joaquim C G E Esteves da Silva
(Author)
FCUP
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Journal
Vol. 26
Pages: 659-663
ISSN: 0894-3230
Publisher: Wiley-Blackwell
Indexing
Scientific classification
FOS: Natural sciences > Chemical sciences
CORDIS: Physical sciences > Chemistry
Other information
Authenticus ID: P-006-8AB
Abstract (EN): The unimolecular decomposition of 1,2-dioxetanedione, the high-energy intermediate of the chemiluminescence peroxyoxalate reaction, was studied by theoretical means for the first time. Our calculations have provided results in line with the experimental data regarding this compound. 1,2-Dioxetanedione decomposes due to a step-wise biradical mechanism. In the biradical region of the decomposition path, there is a path for singlet chemiexcitation. Interactions between the singlet ground and excited states with triplet states can explain the weak unimolecular chemiluminescence of 1,2-dioxetanedione. Copyright (c) 2013 John Wiley & Sons, Ltd.
Language: English
Type (Professor's evaluation): Scientific
Contact: jcsilva@fc.up.pt
No. of pages: 5
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