| Autor: |
Yuhki Ishimaru, Koji Fujimaru, Tamao Ishida, Makoko Tokunaga, Takashi Kawakami, Shusuke Yamanaka, Mitsutaka Okumura |
| Zdroj: |
Chemistry Letters; Apr2024, Vol. 53 Issue 4, p1-5, 5p |
| Abstrakt: |
The isomerization of allyl alcohols over Au/NiO catalysts produces corresponding aldehydes with high selectivities, but the mechanism underlying this catalytic reaction remains unclear. We investigate the isomerization of allyl alcohols over NiO-supported Au10 catalysts using density functional theory calculations. Based on these calculations, the presence of an open base site is critical for isomerization over Au/NiO catalysts, and the rate-determining step is the protonation of the β-carbon of the substrate. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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