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.

ABSTRACT: Palladium-catalyzed alkenylation of δ-C(sp³)-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(sp³)-H bonds.

SUBMITTER: Yan HM 

PROVIDER: S-EPMC9085394 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature