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Bouncing off walls – widths of exit channels from shallow minima can dominate selectivity control
A selectivity model based on the widths of pathways to competing products, rather than barrier heights, is formulated for the butadiene + allyl cation reaction. This model was arrived at via analysis of stationary points, intrinsic reaction coordinates, potential energy surface shapes and direct dyn...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
The Royal Society of Chemistry
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8162169/ https://www.ncbi.nlm.nih.gov/pubmed/34094255 http://dx.doi.org/10.1039/d0sc04036c |