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Palladium-catalyzed alkenylation of δ-C(sp 3 )–H bonds with alkynes was conducted by DFT calculations, showing that the dimeric Pd 2 (OAc) 4  mechanism reproduces experimental observations well.

rsc advances

Computational study on palladium-catalyzed alkenylation of remote δ-C(sp3)–H bonds with alkynes: a new understanding of mechanistic insight and origins of site-selectivity