title: The mechanism, electronic and ligand effects for reductive elimination from arylPd(II) trifluoromethyl complexes: a systematic DFT study.
abstract: A systematic theoretical study is reported on the mechanisms of reductive elimination from arylPd(II) trifluoromethyl complexes, an important elementary reaction for Pd-catalyzed trifluoromethylation reactions. Various mechanisms leading to the formation of trifluoromethylated products and also competing side pathways have been evaluated. Furthermore, ligand effects are systematically evaluated which provide valuable information about the favourable properties of the ancillary ligands for promoting reductive elimination of trifluoromethylated products from Pd(II) centers.
authors: The Key Laboratory of Food Colloids and Biotechnology, Ministry of Education, School of Chemical and Material Engineering, Jiangnan University, Wuxi 214122, Jiangsu Province, China. slzhang@jiangnan.edu.cn.
authors: Song-Lin
authors: SL
authors: Zhang
authors: Lu
authors: L
authors: Huang
authors: Li-Jun
authors: LJ
authors: Sun
mesh_terms: D056831:Coordination Complexes / Q000737:chemistry*; D005459:Fluorides / Q000737:chemistry; D054879:Halogenation; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D008024:Ligands; D008745:Methylation; D008958:Models, Molecular; D010084:Oxidation-Reduction; D010165:Palladium / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D006841:Hydrocarbons, Aromatic; D008024:Ligands; D010165:Palladium; D005459:Fluorides