Bonding and the role of electrostatics in driving C-C bond formation in high valent organocopper compounds.
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ABSTRACT: The electronic structures and contrasting reactivity of [Cu(CF3)4]- and [Cu(CF3)3(CH3)]- were probed using coupled cluster and ab initio valence bond calculations. The Cu-C bonds in these complexes were found to be charge shift bonds. A key finding is that electrostatics likely prevent [Cu(CF3)4]- from accessing a productive transition state for C-C bond formation while promote one for [Cu(CF3)3(CH3)]-. These results therefore highlight essential design criteria for Cu-mediated C-C/C-heteroatom bond formation.
SUBMITTER: Shearer J
PROVIDER: S-EPMC10173383 | biostudies-literature | 2022 Dec
REPOSITORIES: biostudies-literature
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