期刊
ORGANIC LETTERS
卷 22, 期 6, 页码 2454-2459出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.orglett.0c00674
关键词
-
资金
- National Natural Science Foundation of China [21973055, 21773240]
- Natural Science Foundation of Shandong Province [ZR2019MB049]
Density functional theory mechanistic study of the nickel-catalyzed reductive alkyne-alkyne cyclodimerization with CH3OH/BEt3 unveils that, after forming a nickel-alkyne pi complex, the reaction prefers outer-sphere proton transfer rather than the common alkyne-alkyne oxidative cyclization. The outperformance of aminophosphine ligand (L1) is attributed to its bidentate coordination that favors the proton transfer, the labile -NH2 and strong electron-donating -PPh2 arms and adequate Ni-P distance that allow the hydrogen transfer of the ethyl group of MeO-BEt3-.
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