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In this article, we have theoretically investigated the possible reaction mechanisms for Pd(0)-catalyzed coupling of propargylic carbonates with N-tosylhydrazones. The ωb97X-D method and C-PCM solvent model are used to describe the reaction processes. After the formation of allenylpalladium through C–O bond cleavage from propargylic carbonates, both decarboxylation and ligand exchange processes are...
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