Sci. Adv. Today 2 (2016) 25231  
  Research Article  
   
   
         
Theoretical optimization of the electron transfer involving chemiluminescent coelenterazine  
  Luís Pinto da Silvaa, Carla M. Magalhãesa and Joaquim C. G. Esteves da Silvaa,b  
     
a Centro de Investigação em Química, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade do Porto. Rua do Campo Alegre 687, 4169-007 Porto, Portugal
b Centro de Investigação em Química, Departamento de Geociências, Ambiente e Ordenamento do Território, Faculdade de Ciências, Universidade do Porto. Rua do Campo Alegre 687, 4169-007 Porto, Portugal

   
  Abstract  
  In this work, a theoretical approach was used to study the ionization energy of Coelenterazine. The main objective of this work was to design novel derivatives that increased the rate of electron transfer from them to oxidizing agents, which is the rate-limiting step of Coelenterazine chemiluminescent reaction. This objective was achieved by the simultaneous addition to three appropriated alkane substituents, which lead to a decrease of Coelenterazine ionization energy of 8.7 kcal mol-1. Also, useful structure-energy relationships were derived, which allow the development of novel derivatives with lower ionization energies.  
     
   
  Cite this article as:  
  Luís Pinto da Silva, Carla M. Magalhães and Joaquim C. G. Esteves da Silva, Theoretical optimization of the electron transfer involving chemiluminescent coelenterazine, Sci. Adv. Today 2 (2016) 25231.