4.6 Article

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

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CHEMISTRY-AN ASIAN JOURNAL
卷 -, 期 -, 页码 -

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WILEY-V C H VERLAG GMBH
DOI: 10.1002/asia.202201219

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Reductive elimination; Trifluoromethylation; Bisphosphine ligand; Energy decomposition analysis; Electrostatic interaction

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The origins of ligand effects on PhCF3 reductive elimination from Pd-II complexes were investigated computationally using energy decomposition analysis. The results show that weak electrostatic interactions between ligands and Ph-Pd-CF3 result in low barriers for PhCF3 reductive elimination. Two major factors affecting the electrostatic interactions were identified.
The origins of ligand effects on PhCF3 reductive elimination from Pd-II 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.

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