Rational Optimization of Lewis-Acid Catalysts for the Direct Amination of Alcohols, Part 1 -Activity Descriptors for Metal Triflates and Triflimides
Résumé
Herein we report a comparison of Lewis acidity indicators (affinity scales, electronegativity, Fukui functions, global electro-philicity index) with a new in silico Beckett-Childs descriptor based on the build-up of partial charge, computed by DFT, on phosphine oxide coordinated to a Lewis acid. When applied to a broad series of triflate and triflimide salts, the last descriptor allowed a qualitative description of catalytic activity trends for the model amination reaction of benzyl alcohol with aniline. A high activity for titanium triflimide was predicted and experimentally confirmed.
Domaines
Chimie
Fichier principal
Payard et al. - 2020 - Rational Optimization of Lewis-Acid Catalysts for .pdf (383.8 Ko)
Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)
Loading...