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High-level ab initio potential energy surface and dynamics of the F(–) + CH(3)I S(N)2 and proton-transfer reactions
Bimolecular nucleophilic substitution (S(N)2) and proton transfer are fundamental processes in chemistry and F(–) + CH(3)I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F(–) + CH(3)I system using a...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5413972/ https://www.ncbi.nlm.nih.gov/pubmed/28507692 http://dx.doi.org/10.1039/c7sc00033b |