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The mechanism, electronic and ligand effects for reductive elimination from arylPd(II) trifluoromethyl complexes: a
Song-Lin Zhang1, Lu Huang, Li-Jun Sun
1The 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.
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.
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Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...