Fiche publication
Date publication
août 2017
Journal
Journal of molecular modeling
Auteurs
Membres identifiés du Cancéropôle Est :
Dr PICAUD Fabien
Tous les auteurs :
Méjri A, Picaud F, El Khalifi M, Gharbi T, Tangour B
Lien Pubmed
Résumé
The oxidative addition of primary amine on a monocyclic phospholane was studied in confined conditions. This one-step chemical reaction has been investigated using the DFT technique to elucidate the role of confinement in carbon nanotubes on the reaction. Calculations were carried out by a progressive increase of the nanotube diameters from 10 Å to 15 Å in order to highlight the dependence of the reactivity on the nanotube diameter. First, single point investigations were dedicated to the study of reactants, transition states, and products placed in the different nanotubes while keeping their optimized structure as free compounds. Second, all studied compounds were relaxed inside nanotubes and their geometries were fully optimized. Within these approaches, we proved that the activation barrier could be controlled depending on the confinement, generating a well-controlled catalysis process.
Mots clés
Activation barrier, Carbon nanotube, Confinement, DFT calculations
Référence
J Mol Model. 2017 Aug;23(8):229
