Abstract
A series of density functional theory calculations have been employed to study the PdIV-mediated C–H activation in CD3CN solvent. B3LYP/DZVP, B3LYP/BS1, and B3LYP-D3/DZVP were comparatively employed to locate the geometric parameters of possible stationary points, with IDSCRF radii constituting the cavity. The novel reaction mechanism provided was divided into three distinct steps: oxidation addition, ligand substitution, and C–H activation. The distinct chemical behaviors of different oxidants have been addressed with Bader’s atoms-in-molecules wave function analysis, providing a reasonable explanation for the experimental observation. Regioselectivity was dynamically controlled by the rate-determining oxidation step. At the same time, the basis set effect was also discussed for this PdII → PdIV transformation.
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