Cargando…
Rationalizing the Mechanism of Peroxyformate Decomposition: Computational Insights To Understand Solvent Influence
The heterolytic decomposition of tert‐butyl peroxyformate to tert‐butanol and carbon dioxide, catalyzed by pyridine, is a long‐known example of a reaction whose kinetics are strongly affected by solvent polarity. From DFT and ab initio methods together with the SMD implicit solvation model, an exten...
| Autores principales: | , |
|---|---|
| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
John Wiley and Sons Inc.
2021
|
| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8457178/ https://www.ncbi.nlm.nih.gov/pubmed/34076322 http://dx.doi.org/10.1002/chem.202100755 |