Evidence for a Strained Cyclic Allene in the Ring Closure Reaction of Enynylketenes
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| Formato: | Artículo científico |
| Lenguaje: | en |
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Sociedad Química de México
2002
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| _version_ | 1876435017032269824 |
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| author | Mario Fernández |
| author_facet | Mario Fernández |
| contents | Evidence for a Strained Cyclic Allene in the Ring Closure Reaction of Enynylketenes Mario Fernández Alejandro Ramírez Ramón Hernández Mario Ordóñez Multidisciplinaria (Ciencias Naturales y Exactas) MP2 Fock CASSCF Hartree cyclic allene We show in this paper using HF and MP2 ab initio calculationsthat the ring closure of 5 generates an intermediate best describedas the closed-shell cyclic allene 6a, instead of the usually assumeddiradical nature reported in the literature. This intermediate thengives rise to the formation of 7. The closed-shell cyclic allene natureof the lowest-lying singlet was confirmed using CASSCF calculations. 2002 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47546211 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.46 |
| format | Artículo científico |
| id | redalyc_47546211 |
| institution | Redalyc |
| language | en |
| publishDate | 2002 |
| publisher | Sociedad Química de México |
| spellingShingle | Evidence for a Strained Cyclic Allene in the Ring Closure Reaction of Enynylketenes Mario Fernández Multidisciplinaria (Ciencias Naturales y Exactas) MP2 Fock CASSCF Hartree cyclic allene Evidence for a Strained Cyclic Allene in the Ring Closure Reaction of Enynylketenes Mario Fernández Alejandro Ramírez Ramón Hernández Mario Ordóñez Multidisciplinaria (Ciencias Naturales y Exactas) MP2 Fock CASSCF Hartree cyclic allene We show in this paper using HF and MP2 ab initio calculationsthat the ring closure of 5 generates an intermediate best describedas the closed-shell cyclic allene 6a, instead of the usually assumeddiradical nature reported in the literature. This intermediate thengives rise to the formation of 7. The closed-shell cyclic allene natureof the lowest-lying singlet was confirmed using CASSCF calculations. 2002 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47546211 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.2 Vol.46 |
| title | Evidence for a Strained Cyclic Allene in the Ring Closure Reaction of Enynylketenes |
| topic | Multidisciplinaria (Ciencias Naturales y Exactas) MP2 Fock CASSCF Hartree cyclic allene |
| url | https://www.redalyc.org/articulo.oa?id=47546211 |