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| Título: | A theoretical study of the thermodynamic and hydrogen-bond basicity of TEMPO radical and related nitroxides |
Autor: | Alkorta, Ibon CSIC ORCID ; Elguero, José CSIC ORCID | Palabras clave: | B3LYP Hydrogen bonds TEMPO Nitroxide G3(MP2)RAD MP2 Proton affinities |
Fecha de publicación: | 2014 | Editor: | Kluwer Academic/Plenum Publishers | Citación: | Structural Chemistry 25: 1873-1880 (2014) | Resumen: | The use of B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) calculations on TEMPO and four related nitroxide radicals having another oxygen functionality (ketone, hydroxyl and ether) has allowed to determine the relative basicities (thermodynamic and hydrogen-bonded) of the oxygen lone pair relative to the nitroxide radical. The differences are small, especially the B3LYP ones, but in all cases they favor the radical. This is consistent with experimental results in the case of the hydroxyl group but not in the case of the keto group. | URI: | http://hdl.handle.net/10261/109412 | DOI: | 10.1007/s11224-014-0484-5 | Identificadores: | doi: 10.1007/s11224-014-0484-5 issn: 1040-0400 e-issn: 1572-9001 |
| Aparece en las colecciones: | (IQM) Artículos |
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| accesoRestringido.pdf | 15,38 kB | Adobe PDF |  Visualizar/Abrir |
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