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Periodic DFT calculations at at GGA-PPBE level were carried out with the goal of achieving better understanding of the influence of the polarity of the zeolite cavity on the stability of carbocations intermediates inside these materials. The results show that local electrostatic interactions play the major role of stabilizing such species on the zeolite surface.

Carbocation inside the cage: a periodical DFT study on the interaction of the C4H7+ system with alkali metal ion-exchanged zeolite Y