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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, 13, (3) pp. 975-980. 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 |
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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) |
Web of Science® Times Cited: | 2 |
Deposited By: | Chemistry |
Deposited On: | 2020-12-08 |
Last Modified: | 2022-01-06 |
Downloads: | 0 |
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