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Diego Valencia, Laura Peña and Isidoro García-Cruz Reaction mechanism of hydrogenation and direct desulfurization routes of dibenzothiophene-like compounds: A density functional theory study International Journal of Quantum Chemistry 112

Article first published online: 22 JUN 2012 | DOI: 10.1002/qua.24242

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Sulfur elimination from fuel is a crucial technological challenge rising by current environmental regulations. The reaction routes of hydrogenation and direct desulfurization processes involving dibenzothiophenes-derivates are compared by means of density functional theory simulations. The hydrogenation routes is found to have lower activation and better energetics than direct desulfurization.

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