Artículo
A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
Fecha de publicación:
02/2008
Editorial:
John Wiley & Sons Ltd
Revista:
Magnetic Resonance in Chemistry
ISSN:
0749-1581
e-ISSN:
1097-458X
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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
Palabras clave:
Nmr
,
Soppa
,
Hydrides
,
Geminal Coupling Constants
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Articulos(IMIT)
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Articulos de INST.DE MODELADO E INNOVACION TECNOLOGICA
Citación
Alkorta, Ibon; Provasi, Patricio Federico; Aucar, Gustavo Adolfo; Elguero, José; A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods; John Wiley & Sons Ltd; Magnetic Resonance in Chemistry; 46; 4; 2-2008; 356-361
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