A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). Since the calculations also provide ¹JXH spin‐spin coupling constants (SSCC), these have also been analyzed. The best results were obtained usi...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2008 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/24786 |
| Acceso en línea: | http://hdl.handle.net/11336/24786 |
| Access Level: | acceso abierto |
| Palabra clave: | Nmr Soppa Hydrides Geminal Coupling Constants https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | Several theoretical methods have been used to compute ²JHH in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to CI (28molecules). 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 |
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