Mag. Res. Chem. 46, 356-361 (2008)

Doi: 10.1002/mrc.2181

A computational study of 2JHH(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 Cl (28 molecules). 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.