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DFT Study To Explore the Importance of Ring Size and Effect of Solvents on the Keto–Enol Tautomerization Process of α- and β-Cyclodiones
[Image: see text] We have explored the effect of ring size on keto–enol tautomerization of α- and β-cyclodiones using the M062X-SMD(aq)/6-31+G(d,p)//M062X/6-31+G(d,p) level of theory. The calculated results show that the activation free energy barrier for the keto–enol tautomerization process of α-c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6644555/ https://www.ncbi.nlm.nih.gov/pubmed/31458971 http://dx.doi.org/10.1021/acsomega.8b01008 |