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

Citation

Babaahmadi, R and Jalali, M and Smith, JA and Yates, BF and Ariafard, A, How a bismuth(III) catalyst achieves greatest activation of organic Lewis bases in a catalytic reaction: insights from DFT calculations, ChemCatChem pp. 1-7. ISSN 1867-3899 (2020) [Refereed Article]

Copyright Statement

2020 Wiley‐VCH GmbH

DOI: doi:10.1002/cctc.202001688

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 Details

Item Type:Refereed Article
Keywords:Density Functional Theory (DFT), bismuth, hypervalent complexes, Lewis acid catalysis, Lewis acid assisted Bronsted acid activation mode, organic transformation
Research Division:Chemical Sciences
Research Group:Organic chemistry
Research Field:Physical organic chemistry
Objective Division:Expanding Knowledge
Objective Group:Expanding knowledge
Objective Field:Expanding knowledge in the chemical sciences
UTAS Author:Babaahmadi, R (Mr Rasool Babaahmadi)
UTAS Author:Jalali, M (Ms Mona Jalali)
UTAS Author:Smith, JA (Associate Professor Jason Smith)
UTAS Author:Yates, BF (Professor Brian Yates)
UTAS Author:Ariafard, A (Associate Professor Alireza Ariafard)
ID Code:142021
Year Published:2020
Funding Support:Australian Research Council (DP180100904)
Deposited By:Chemistry
Deposited On:2020-12-08
Last Modified:2021-01-27
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