Confinement Effects in Protonation Reactions Catalyzed by Zeolites with Large Void Structures
- Zalazar, Maria Fernanda
- Cabral, Néstor Damián
- Romero Ojeda, Gonzalo D.
- Alegre, Clara Iris Aymará
- Peruchena, Nelida Maria
DOIAbstract
In the present work, we studied the protonation reaction of styrene inside the cavity of acidic H-Y zeolite. Density functional theory calculation using M06-2X functional and analysis of quantum theory of atoms in molecules are used to investigate the confinement effects of zeolite framework on species involved on the reaction. A detailed analysis of the topology of the electron density of interactions among reactants, transition state, and intermediate products with the cavity of H-Y zeolite is performed, extracting conclusions about adsorption, catalysis, and confinement effects. Identification and quantification of host-guest interactions between zeolite framework and styryl cation support the larger contribution of weak closed-shell int...
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