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Chemiluminescence of 1,2-dioxetanone studied by a closed-shell DFT approach

da Silva, Luís Pinto ; Esteves da Silva, Joaquim C.G.

International journal of quantum chemistry, 2013-06, Vol.113 (12), p.1709-1716 [Periódico revisado por pares]

Hoboken: Wiley Subscription Services, Inc., A Wiley Company

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  • Título:
    Chemiluminescence of 1,2-dioxetanone studied by a closed-shell DFT approach
  • Autor: da Silva, Luís Pinto ; Esteves da Silva, Joaquim C.G.
  • Assuntos: 1,2‐dioxetanone ; 2-dioxetanone ; chemiluminescence ; Chemistry ; closed-shell approach ; density functional theory ; Physical chemistry ; Quantum physics ; thermal decomposition
  • É parte de: International journal of quantum chemistry, 2013-06, Vol.113 (12), p.1709-1716
  • Notas: ArticleID:QUA24389
    istex:B837511E18519F2DB5B46269F51225B1F150C54A
    FCT - No. SFRH/BD/76612/2011
    Fundação para a Ciência e Tecnologia (FCT, Lisbon) [Programa Operacional Temático Factores de Competitividade (COMPETE) e comparticipado pelo Fundo Comunitário Europeu FEDER] (Project PTDC/QUI/71366/2006)
    ark:/67375/WNG-7XFMQN5C-K
  • Descrição: The chemiluminescence of simple 1,2‐dioxetanone has already been studied by both multiconfigurational and density functional theory calculations. The former approach revealed a step‐wise biradical mechanism for its decomposition, whereas the latter revealed a concerted mechanism. The first approach was not in line with both computational and experimental findings, whereas the second mechanism was. Due to these apparent mechanistic contradictions and some concerns regarding our concerted mechanism, and the use of a closed‐shell approach and different methods for geometry and single‐point calculations, we have revisited the chemiluminescence of this molecule. Once again the concerted mechanism was found to be prevailing, and a closed‐shell approach was able to rationalize the chemiluminescence of 1,2‐dioxetanone. It was once again noted that an open‐shell and a step‐wise biradical mechanism cannot explain the chemiluminescence of this molecule. © 2013 Wiley Periodicals, Inc. The open question of the mechanism of the chemiluminescence of simple 1,2‐dioxetanone is revisited by means of a DFT approach. Calculations suggest that the thermal decomposition of this molecule occurs due to a concerted mechanism and not due to a step‐wise biradical process. The use of a closed‐shell, instead of an open‐shell, approach in the study of simple 1,2‐dioxetanone is also suggested in this work.
  • Editor: Hoboken: Wiley Subscription Services, Inc., A Wiley Company
  • Idioma: Inglês;Francês;Alemão
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