Weak Electrostatic Interactions with Bisphosphine Ligands Facilitate Reductive Elimination of PhCF3 from Pd(II) Complexes

The origins of ligand effects on PhCF3 reductive elimination from PdII complexes were computationally investigated by using energy decomposition analysis. The results indicate weak electrostatic interactions between ligands and Ph−Pd−CF3 lead to small barriers of PhCF3 reductive elimination. Two maj...

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Bibliographic Details
Published in:Chemistry, an Asian journal an Asian journal, 2023-03, Vol.18 (5), p.n/a
Main Authors: Gao, Han, Hu, Lingfei, Hu, Yanlei, Lv, Xiangying, Wu, Yan‐Bo, Lu, Gang
Format: Article
Language:English
Subjects:
Bisphosphine ligand
Chemistry
Electrostatic interaction
Energy decomposition analysis
Ligands
Reductive elimination
Trifluoromethylation
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Summary:The origins of ligand effects on PhCF3 reductive elimination from PdII complexes were computationally investigated by using energy decomposition analysis. The results indicate weak electrostatic interactions between ligands and Ph−Pd−CF3 lead to small barriers of PhCF3 reductive elimination. Two major factors affecting the electrostatic interactions are identified. Energy decomposition analysis reveals that weak electrostatic interactions between bisphosphine ligands and Ph−Pd−CF3 result in high reactivity of PhCF3 reductive elimination from Pd(II) complexes.
ISSN:1861-4728
1861-471X
DOI:10.1002/asia.202201219