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A computational study of base-catalyzed reactions of cyclic 1,2-diones: cyclobutane-1,2-dione
The reaction of cyclobutane-1,2-dione with hydroxide was studied by a variety of ab initio (MP2, SCS-MP2, CCSD(T), CEPA/1) and density functional (M06-2X) methods. Three possible reaction paths of the initially formed tetrahedral adduct leading to either 1-hydroxycyclopropane-1-carboxylate (benzilic...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Beilstein-Institut
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3628910/ https://www.ncbi.nlm.nih.gov/pubmed/23616800 http://dx.doi.org/10.3762/bjoc.9.64 |