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DFT Study on the Mechanism of Iron-Catalyzed Diazocarbonylation
The mechanism of the carbonylation of diazomethane in the presence of iron–carbonyl–phosphine catalysts has been investigated by means of DFT calculations at the M06/def-TZVP//B97D3/def2-TZVP level of theory, in combination with the SMD solvation method. The reaction rate is determined by the format...
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| Veröffentlicht in: | Molecules |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
MDPI
2020
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| Schlagworte: | |
| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7763840/ https://ncbi.nlm.nih.gov/pubmed/33322410 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25245860 |
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