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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

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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.

Yan Hui-Min HM Tian Ye Y Li Niu N Chang Rong R Zhang Zhu-Xia ZX Zhang Xiao-Yun XY Yang Wen-Jing WJ Guo Zhen Z Li Yan-Rong YR

RSC advances 20180828 53

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 t ...[more]

PMID: 35546853

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