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A Theoretical Study of Cyclohexyne Addition to Carbonyl-C(α) Bonds: Allowed and Forbidden Electrocyclic and Non-Pericyclic Ring Openings of Strained Cyclobutenes
The mechanism of cyclohexyne insertion into a C(O)-C(α) bond of cyclic ketones, explored experimentally by the Carreira group, has been investigated using density functional theory. B3LYP and M06-2X calculations were performed in both gas phase and THF (CPCM, UAKS radii). The reaction proceeds throu...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3366046/ https://ncbi.nlm.nih.gov/pubmed/22537557 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jo300314z |
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