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| Título: | A computational study of2 JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods |
Autor: | Alkorta, Ibon CSIC ORCID ; Provasi, Patricio F.; Aucar, G. A.; Elguero, José CSIC ORCID | Fecha de publicación: | 2008 | Editor: | John Wiley & Sons | Citación: | Magnetic Resonance in Chemistry 46: 356- 361 (2008) | Resumen: | Several theoretical methods have been used to compute 2 J HH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide 1JXH spin - spin coupling constants (SSCC), these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom. Copyright © 2008 John Wiley & Sons, Ltd. | Versión del editor: | http://dx.doi.org/10.1002/mrc.2181 | URI: | http://hdl.handle.net/10261/66432 | DOI: | 10.1002/mrc.2181 | Identificadores: | doi: 10.1002/mrc.2181 issn: 0749-1581 e-issn: 1097-458X |
| Aparece en las colecciones: | (IQM) Artículos |
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| accesoRestringido.pdf | 15,38 kB | Adobe PDF |  Visualizar/Abrir |
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