DFT Studies on Ni-Mediated C–F Cleavage for the Synthesis of Cyclopentadiene Derivatives

DFT Studies on Ni-Mediated C–F Cleavage for the Synthesis of Cyclopentadiene Derivatives

Density functional theory calculations have been performed to study the detailed mechanism of Ni-mediated [3+2] cycloaddition of 2-trifluoromethyl-1-alkenes with alkynes via cleavage of two C-F bonds. It was found that the reaction pathway involves oxidative cyclization, the first β-fluorine elimina...

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Bibliographic Details
Main Authors: Wen-Jie Chen, Ruo-Nan Xu, Weimin Lin, Xuejiao Sun, Bin Wang, Qi-Hui Wu, Xin Huang
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-08-01
Series:Frontiers in Chemistry
Subjects:
DFT studies
Ni-mediated
C-F cleavage
cyclopentadiene derivative
regioselectivity
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00319/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00319/full

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