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How a Bismuth(III) Catalyst Achieves Greatest Activation of Organic Lewis Bases in a Catalytic Reaction: Insights from DFT Calculations
Author(s) -
Babaahmadi Rasool,
Jalali Mona,
Smith Jason A.,
Yates Brian F.,
Ariafard Alireza
Publication year - 2021
Publication title -
chemcatchem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.497
H-Index - 106
eISSN - 1867-3899
pISSN - 1867-3880
DOI - 10.1002/cctc.202001688
Subject(s) - bismuth , catalysis , reactivity (psychology) , chemistry , density functional theory , lewis acids and bases , computational chemistry , photochemistry , organic chemistry , medicine , alternative medicine , pathology
Density functional theory (DFT) was utilized to understand how bismuth(III) salts (BiX 3 ) achieve greatest activation of organic Lewis bases in a catalytic reaction. It is reported in the literature that the BiX 3 reactivity originates from its low lying Bi−X σ* orbital. In contrast to this belief, we will show here that for BiX 3 to effectively serve as a catalyst, a p orbital of bismuth needs to be involved in activating organic substrates.