Palladium-catalyzed alkenylation of δ-C(sp)-H bonds with alkynes was conducted by density functional theory calculations. The present study shows that the dimeric Pd(OAc) mechanism reproduces experimental observations well, including regioselectivity and provides a deep mechanistic insight complementing the monomeric Pd(OAc) mechanism recently reported by Chen's group. In addition, the economical heterodimeric Ni-Pd(OAc) was predicted to be a potential species for such alkenylation of δ-C(sp)-H bonds.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9085394 | PMC |
| http://dx.doi.org/10.1039/c8ra06077k | DOI Listing |
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