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  Sci. Lett. J. 2012, 1: 29  
  Research Article
  Full Text
Evidence of the absence of a biradical intermediate in the decomposition of 1,2-dioxetanones  
  Luís Pinto da Silva, Joaquim C.G. Esteves da Silva  
     
Centro de Investigação em Química (CIQ-UP), Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, Campo Alegre 687, 4169-007 Porto, Portugal
   
  Abstract  
  The peroxide bond breaking step of the decomposition reaction of dimethyl-1,2-dioxetanone was studied by using a density functional theory approach, in implicit dichloromethane. The calculations performed in this work revealed an interesting feature, the absence of a biradical intermediate, contrary to the expectations of some authors. However, this is in line with our previous study of the chemiluminescence of simple 1,2-dioxetanone and some experimental studies. The evidence for the absence of a biradical intermediate in the decomposition reaction of these molecules can also help to clarify the recent controversy regarding the chemiluminescence of simple 1,2-dioxetanone.  
     
  Keywords  
  Chemiluminescence; Bioluminescence; 1,2-dioxetanones; Biradical intermediate; Charge transfer; Dimethyl-1,2-dioxetanone  
     
   
     
 
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