Photocatalytic C-C Coupling by a Au(I) Complex: Mechanistic Elucidation and SET Modulation.

ABSTRACT: Photocatalytic C-C coupling reactions mediated by molecular complexes represent an advancing field of research, in which Au-based catalysts have demonstrated significant potential. Herein, we employ an integrated computational strategy: incorporating MS-CASPT2, DFT, and kinetic analyses of fluorescence, phosphorescence, intersystem crossing, internal conversion, and electron transfer processes to unravel the mechanistic intricacies between aryldiazonium salts and alkynyl-silanes catalyzed by a naphthalene-di-imide-functionalized N-heterocyclic carbene Au-(I) complex, [(NDI-NHC)-Au-Cl]. Upon photoexcitation, a four-state model (S₀, S₁, T₂, and T₁) of the photophysical process is identified. The reaction proceeds via a triplet-state-initiated tande

SUBMITTER: Jiang Y 

PROVIDER: S-EPMC12933309 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature