title: Investigation on the Beckmann rearrangement reaction catalyzed by porous solids: MAS NMR and theoretical calculations.
abstract: In the last years, 'in situ' solid-state NMR has been applied to investigate the Beckmann rearrangement of oximes into amides using zeolites and mesoporous materials of different structure containing Brønsted acids or silanol groups as active sites. DFT methods have been applied to model the geometry of the complexes resulting from adsorption of reactants, reaction intermediates and products on clusters representing the zeolite centers, and their (15)N and (13)C NMR chemical shift calculated theoretically. This article reviews the results reported in the bibliography on the Beckmann rearrangement of various oximes (acetophenone oxime, cyclohexanone oxime and cyclododecanone oxime) mainly using 'in situ'(15)N NMR spectroscopy and theoretical calculations, and are compared with those obtained by 'in situ' infrared spectroscopy. The combination of experiment and theory has been shown to be very useful for the interpretation of the NMR spectra and the identification of the species present at different reaction temperatures.
authors.affiliation: Instituto de Tecnología Química, Avda. de los Naranjos s/n, 46022 Valencia, Spain.
authors.forename: Inés
authors.initials: I
authors.lastname: Lezcano-González
authors.forename: Mercedes
authors.initials: M
authors.lastname: Boronat
authors.forename: Teresa
authors.initials: T
authors.lastname: Blasco
mesh_terms: D002384:Catalysis; D003198:Computer Simulation; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D010091:Oximes / Q000737:chemistry*
chemical_list: D010091:Oximes