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http://hdl.handle.net/10553/75166
| Título: | Theoretical studies of parent 1-, 2-, 3-pyrazolines and their methylated derivatives | Autores/as: | Blanco, Fernando Lloyd, David G. Azofra Mesa, Luis Miguel Alkorta, Ibon Elguero, José |
Clasificación UNESCO: | 2307 Química física | Palabras clave: | Pyrazolines Dihydropyrazoles DFT calculations Conformation NMR, et al. |
Fecha de publicación: | 2013 | Publicación seriada: | Structural Chemistry | Resumen: | A theoretical study of the minima of 1-, 2-, and 3-pyrazolines as well as some methyl derivatives was performed using B3LYP/6-311??G(d,p) and CCSD(T) calculations. Conformation, tautomerism, basicity, protonation as well as NMR properties have been computationally studied. In general, the agreement with the available experimental results is excellent, highlighting the predictive potential of this type of study in the consideration of new compounds. | URI: | http://hdl.handle.net/10553/75166 | ISSN: | 1040-0400 | DOI: | 10.1007/s11224-012-0091-2 | Fuente: | Structural chemistry [ISSN 1040-0400], v. 24, p. 421–432 |
| Colección: | Artículos |
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