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Enabling Molecular-Level Computational Description of Redox and Proton-Coupled Electron Transfer Reactions of Samarium Diiodide
[Image: see text] Samarium diiodide (SmI(2), Kagan’s reagent) is a one-electron reductant with applications ranging from organic synthesis to nitrogen fixation. Highly inaccurate relative energies of redox and proton-coupled electron transfer (PCET) reactions of Kagan’s reagent are predicted by pure...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10165656/ https://www.ncbi.nlm.nih.gov/pubmed/37074921 http://dx.doi.org/10.1021/acs.jpca.3c00418 |