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  Journal of Spectroscopy and Dynamics 2014, 4: 17
  Research Article
Theoretical evaluation of the role of carbanion and radical molecules on the formation of firefly dioxetanone
  Luís Pinto da Silva, Joaquim C.G. Esteves da Silva  
Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências da Universidade do Porto, R. Campo Alegre 687, 4169-007 Porto, Portugal
  A theoretical approach was used in order to evaluate the possible role of carbanion and radical molecules on the formation of firefly dioxetanone, from luciferyl-adenylate. Implicit solvent models were used in order to simulate the hydrophobicity of the enzymatic active site. Our calculations do not support the carbanion-based mechanism, as no factors were found that would promote the expected interaction of the luciferyl carbanion with triplet oxygen. On the contrary, our theoretical calculations do support the radical-based mechanism. This mechanism has the advantage of providing an explanation for the formation of dehydroluciferyl-adenylate, and for the interaction of a triplet molecule with a singlet one with formation of a singlet product.
  Firefly dioxetanone; Firefly bioluminescence; Oxyluciferin; Luciferin oxidation; Carbanion; Free radicals  

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