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Updated: Jul 20, 2026

Characterizing Lewis Pairs Using Titration Coupled with In Situ Infrared Spectroscopy
Published on: February 20, 2020
Predicting the activity of single isolated Lewis acid sites in solid catalysts
Mercedes Boronat1, Avelino Corma, Michael Renz
1Instituto de Tecnología Química, UPV-CSIC Universidad Politécnica de Valencia, Av. de los Naranjos, 46022 Valencia, Spain.
Abstract:
An experimental study of the activity of Ti-, Zr- and Sn-beta catalysts in different types of oxidation reactions is combined with a quantum-chemical analysis of the electronic properties of the active sites and the adsorbed reactants. The differences observed in the catalytic behaviour of the three materials are explained in terms of the molecular orbital distribution of each system. The intrinsic Lewis acid strength of the isolated active site, the degree of back-donation from the catalyst to the empty orbitals of the organic reactant and the net atomic charges on selected atoms are proposed as predictors of reactivity.
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