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

Han Gao; Lingfei Hu; Yanlei Hu; Xiangying Lv; Yan-Bo Wu; Gang Lu

doi:10.1002/asia.202201219

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

Chem Asian J. 2023 Mar 1;18(5):e202201219. doi: 10.1002/asia.202201219. Epub 2023 Jan 13.

Authors

Han Gao¹, Lingfei Hu¹, Yanlei Hu¹, Xiangying Lv¹, Yan-Bo Wu², Gang Lu¹

Affiliations

¹ School of Chemistry and Chemical Engineering, Key Laboratory of Colloid and Interface Chemistry, Ministry of Education, Shandong University, Jinan, Shandong, 250100, China.
² Key Lab for Materials of Energy Conversion and Storage of Shanxi Province and, Key Lab of Chemical Biology and Molecular Engineering of Ministry of Education, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, 030006, China.

PMID: 36583310
DOI: 10.1002/asia.202201219

Abstract

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.

Keywords: Bisphosphine ligand; Electrostatic interaction; Energy decomposition analysis; Reductive elimination; Trifluoromethylation.

Abstract

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