Exploring the acid catalyzed isomerization of phenanthrene under confinement in mordenite
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© 2018 Elsevier Inc. The isomerization reaction of 1,2-dihydrophenanthrene catalyzed by a mordenite zeolite is explored theoretically in the present study. It was found that the electrostatic adducts which resemble ion-pair and π complexes, detected for zeolite catalysts, could enable the reaction to proceed through an energy favorable channel and explain its selectivity. The reaction pathway found for the interaction of 1,2-dihydrophenanthrene with the acid site of a mordenite zeolite proceeds firstly through a hydrogen abstraction, followed by a concerted cyclization pathway with C-C bond β-scission assisted by the reagent interaction with the zeolite catalyst. Then, two sequential migrations take place over the five-ring cycled product leading to unstable carbocation intermediate species which could be hydrogenated by an H2 molecule. The Al site within the MOR zeolite framework, does not activate the H-H bond. The C-C bond scission-cyclization process is detected as the energetic limiting step that could be fostered due to the confinement effect induced by the zeolite porous structure.
author list (cited authors)
Garnica, M. M., Torres, A. E., Ramírez-Caballero, G. E., & Balbuena, P. B.