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Supramolecular Catalysis of m-Xylene Isomerization by Cucurbiturils: Transition State Stabilization, Vibrational Coupling, and Dynamic Binding Equilibrium
[Image: see text] The ability of cucurbit[6]uril (CB6) and cucurbit[7]uril (CB7) to catalyze the thermally activated 1,2-methyl shift isomerization pathway of m-xylene in vacuum is investigated using infrequent metadynamics. CB6 is predicted to effectively and selectively catalyze the meta-to-para i...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical
Society
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7304912/ https://www.ncbi.nlm.nih.gov/pubmed/32582403 http://dx.doi.org/10.1021/acs.jpcc.0c02012 |