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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...

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Detalles Bibliográficos
Autores principales: Bai, Mengna, Feng, Zhitao, Li, Jun, Tantillo, Dean J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
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