Journal
CHEMPHYSCHEM
Volume 14, Issue 5, Pages 1071-1079Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201200872
Keywords
charge transfer; density functional theory; dioxetanones; interstate crossing-induced chemiexcitation; luminescence
Funding
- Fundacao para a Ciencia e a Tecnologia (FCT, Lisbon)
- Programa Operacional Tematico Factores de Competitividade (COMPETE)
- Fundo Comunitario Europeu (FEDER) [PTDC/QUI/71366/2006]
- FCT [SFRH/BD/76612/2011]
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The decomposition reaction of dimethyl-1,2-dioxetanone in dichloromethane was studied by using a DFT approach. The low efficiency of triplet and singlet excited-state formation was rationalised. A charge-transfer process was demonstrated to be involved in the chemiluminescence process. Present and previous results allow us to define an interstate crossing-induced chemiexcitation (ICIC) mechanism for the chemiluminescence of dioxetanones. Charge transfer is needed to reach a transition state, in the vicinity of which direct population of excited states is possible. The chemiexcitation process is then governed by singlet/triplet intersystem crossings. Structural modifications then modify the rate of these crossings and the singlet ground and excited-state interaction, thereby modulating the efficiency of this process and the spin of the resulting products.
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