Rational Optimization of Lewis-Acid Catalysts for the Direct Amination of Alcohols, Part 1 - Activity Descriptors for Metal Triflates and Triflimides
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DOI: 10.1002/ejoc.202000229
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… read more here.
Keywords: lewis acid; rational optimization; acid catalysts; optimization lewis ... See more keywords