Theoretical evaluation of the deactivation mechanism of substituted dibenzothiophenes

 

G. Ramírez-Galicia, M. Poisot and H. Martínez-Pacheco

 

 

  • The chemical reactivity of peroxomolibdate catalyst was characterized through of hybrid orbitals analysis.

  • Reaction mechanism description of oxidative desulfurization of 4,6-dimethyldibenzothiophene was proposed using the peroxomolibdate catalyst.

  • The peroxo group formation as reactive specie in the catalyst is carried out in situ.