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. Issue 53 (28th August 2018) - Yan, Hui-Min
Abstract : Palladium-catalyzed alkenylation of δ-C(sp 3 )–H bonds with alkynes was conducted by DFT calculations, showing that the dimeric Pd2 (OAc)4 mechanism reproduces experimental observations well. Abstract : Palladium-catalyzed alkenylation of δ-C(sp 3 )–H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd2 (OAc)4 mechanism reproduces experimental observations well, including regioselectivity and provides a deep mechanistic insight complementing the monomeric Pd(OAc)2 mechanism recently reported by Chen's group. In addition, the economical heterodimeric Ni–Pd(OAc)4 was predicted to be a potential species for such alkenylation of δ-C(sp 3 )–H bonds.