Artículo

A computational study of ² JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

Alkorta, Ibon; Provasi, Patricio FedericoIcon ; Aucar, Gustavo AdolfoIcon ; Elguero, José
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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info:eu-repo/semantics/openAccess Excepto donde se diga explícitamente, este item se publica bajo la siguiente descripción: Creative Commons Attribution-NonCommercial-ShareAlike 2.5 Unported (CC BY-NC-SA 2.5)
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URI: http://hdl.handle.net/11336/24786
URL: http://onlinelibrary.wiley.com/doi/10.1002/mrc.2181/abstract
DOI: http://dx.doi.org/10.1002/mrc.2181
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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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