INVESTIGADORES
AUCAR Gustavo Adolfo
artículos
Título:
A computational study of 2JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods
Autor/es:
IBON ALKORTA, PATRICIO F. PROVASI, GUSTAVO A. AUCAR, JOSÉ ELGUERO
Revista:
MAGNETIC RESONANCE IN CHEMISTRY
Editorial:
JOHN WILEY & SONS LTD
Referencias:
Año: 2008 vol. 46 p. 356 - 361
ISSN:
0749-1581
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 Cl (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