A computational study of 2J(HH)(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods.
Several theoretical methods have been used to compute (2)J(HH) in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li to Cl (28 molecules). Since the calculations also provide (1)J(XH) 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.
Alkorta
Ibon
I
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain. ibon@iqm.csic.es
Provasi
Patricio F
PF
Aucar
Gustavo A
GA
Elguero
José
J
D000838:Anions / Q000737:chemistry; D001880:Boranes / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D006859:Hydrogen / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods / Q000592:standards*; D008670:Metals / Q000737:chemistry; D008697:Methane / Q000737:chemistry; D012015:Reference Standards; D014867:Water / Q000737:chemistry
D000838:Anions; D001880:Boranes; D002412:Cations; D008670:Metals; D014867:Water; D006859:Hydrogen; D008697:Methane