Abstract
To obtain preliminary information regarding the number of metal centers involved in redox transformations and address the role of metal centers in the redox steps, we initiated a detailed theoretical study of digold-catalyzed cross-coupling reaction. There would be a cross point of the free energy profiles for bimetallic and monometallic pathways, suggesting that the metal number involving in redox is alterable. Initially, oxidative addition of gold catalyst by Selectfluor takes place via bimetallic manner giving an [AuII aAuII b] complex, which then undergoes disproportionation to afford the mixed-valent [AuI aAuIII b] complex, followed by monometallic reduction.
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