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Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment
The mechanism of acid-catalyzed keto-enol tautomerization of β-cyclopentanedione (CPD) in solution is studied computationally. Reaction profiles are first calculated for a limited solvation environment using ab initio and density functional methods. Barrier heights for systems including up to one hy...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
2013
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3809839/ https://ncbi.nlm.nih.gov/pubmed/23902476 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp401409y |
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