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How a bismuth(III) catalyst achieves greatest activation of organic Lewis bases in a catalytic reaction: insights from DFT calculations

Babaahmadi, R, Jalali, M, Smith, JA ORCID: 0000-0001-6313-3298, Yates, BF ORCID: 0000-0001-9663-3301 and Ariafard, A ORCID: 0000-0003-2383-6380 2020 , 'How a bismuth(III) catalyst achieves greatest activation of organic Lewis bases in a catalytic reaction: insights from DFT calculations' , ChemCatChem , pp. 1-7 , doi: 10.1002/cctc.202001688.

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Abstract

Density functional theory (DFT) was utilized to understand how bismuth(III) salts (BiX3) achieve greatest activation of organic Lewis bases in a catalytic reaction. It is reported in the literature that the BiX3 reactivity originates from its low lying Bi−X σ* orbital. In contrast to this belief, we will show here that for BiX3 to effectively serve as a catalyst, a p orbital of bismuth needs to be involved in activating organic substrates.

Item Type: Article
Authors/Creators:Babaahmadi, R and Jalali, M and Smith, JA and Yates, BF and Ariafard, A
Keywords: Density Functional Theory (DFT), bismuth, hypervalent complexes, Lewis acid catalysis, Lewis acid assisted Bronsted acid activation mode, organic transformation
Journal or Publication Title: ChemCatChem
Publisher: Wiley-VCH Verlag GmbH & Co. KGaA
ISSN: 1867-3899
DOI / ID Number: 10.1002/cctc.202001688
Copyright Information:

© 2020 Wiley‐VCH GmbH

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