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Rational pptimization of lewis-acid catalysts for the direct amination of alcohols, part 1 - activity descriptors for metal triflates and triflimides

Payard, Pierre-Adrien, Finidori, Céline, Guichard, Laurélia, Cartigny, Damien, Corbet, Matthieu, Khrouz, Lhoussain, Bonneviot, Laurent, Wischert, Raphael, Grimaud, Laurence and Pera-Titus, Marc 2020. Rational pptimization of lewis-acid catalysts for the direct amination of alcohols, part 1 - activity descriptors for metal triflates and triflimides. European Journal of Organic Chemistry 2020 (22) , pp. 3219-3224. 10.1002/ejoc.202000229

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Abstract

Herein we report a comparison of Lewis acidity indicators (affinity scales, electronegativity, Fukui functions, global electrophilicity 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.

Item Type: Article
Date Type: Published Online
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Wiley
ISSN: 1434-193X
Date of Acceptance: 16 April 2020
Last Modified: 12 Jan 2021 14:15
URI: http://orca.cardiff.ac.uk/id/eprint/137483

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