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 Federico; Aucar, Gustavo Adolfo; Elguero, José

Artículos de revistas

Fecha

2008-02

Registro en:

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

0749-1581

http://hdl.handle.net/11336/24786

1097-458X

CONICET Digital

CONICET

http://repositorioslatinoamericanos.uchile.cl/handle/2250/1859612

Autor

Alkorta, Ibon

Provasi, Patricio Federico

Aucar, Gustavo Adolfo

Elguero, José

Institución

Consejo Nacional de Investigaciones Científicas y Tecnológicas (Argentina)

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

Materias

NMR

SOPPA

HYDRIDES

GEMINAL COUPLING CONSTANTS

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