Title |
DFT Studies on Ni-Mediated C–F Cleavage for the Synthesis of Cyclopentadiene Derivatives
|
---|---|
Published in |
Frontiers in Chemistry, August 2018
|
DOI | 10.3389/fchem.2018.00319 |
Pubmed ID | |
Authors |
Wen-Jie Chen, Ruo-Nan Xu, Weimin Lin, Xuejiao Sun, Bin Wang, Qi-Hui Wu, Xin Huang |
Abstract |
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 elimination, and then intramolecular 5-endo insertion of difluoroalkene, followed by the second cleavage of C-F bond, and finally the dissociation of difluorides yields the fluorine-containing product cyclopentadienes in sequence. The overall rate-determining step is the combined processes of the β-fluorine elimination and the 5-endo insertion. Furthermore, we investigated the effect of different ligands and the regioselectivity of asymmetric alkynes. The detailed energy profiles and structures are presented in this study. |
X Demographics
As of 1 July 2024, you may notice a temporary increase in the numbers of X profiles with Unknown location. Click here to learn more.
Geographical breakdown
Country | Count | As % |
---|---|---|
Switzerland | 1 | 100% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 1 | 100% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 10 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Researcher | 2 | 20% |
Student > Bachelor | 1 | 10% |
Other | 1 | 10% |
Student > Master | 1 | 10% |
Student > Ph. D. Student | 1 | 10% |
Other | 0 | 0% |
Unknown | 4 | 40% |
Readers by discipline | Count | As % |
---|---|---|
Chemistry | 2 | 20% |
Physics and Astronomy | 1 | 10% |
Chemical Engineering | 1 | 10% |
Social Sciences | 1 | 10% |
Materials Science | 1 | 10% |
Other | 0 | 0% |
Unknown | 4 | 40% |