期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 135, 期 39, 页码 14508-14511出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja4068468
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资金
- JSPS KAKENHI [24229001]
- JSPS [B-1, 22890236, 24790035]
- FPR programs of RIKEN
- Takeda Science Foundation
- Asahi Glass Foundation
- Daiichi-Sankyo Foundation of Life Science
- Mochida Memorial Foundation
- Tokyo Biochemical Research Foundation
- Foundation NA-GASE Science Technology Development
- Sumitomo Foundation
- Grants-in-Aid for Scientific Research [24790035, 22890236] Funding Source: KAKEN
A density functional theory (DFT) study was performed to elucidate the mechanism of the Ni-catalyzed [3 + 2 + 2] Cyclization reaction of cyclo-propylideneacetate with two alkynes. A systematic search showed that the nature of the alkynes determines the choice between two reaction pathways and hence the regioselectivity. Strongly electron-deficient acetylenes preferentially afford 2,5-disubstituted products via nickel-acyclopentadienes generated by [2 + 2] cocyclization, whereas normal alkynes afford 3,4 or 3,5-products via an unprecedented pathway involving a [3 + 2] nickelacycle intermediate.
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