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A computational study of 2 J HH ( gem ) indirect spin–spin coupling constants in simple hydrides of the second and third periods
Author(s) -
Alkorta Ibon,
Provasi Patricio F.,
Aucar Gustavo A.,
Elguero José
Publication year - 2008
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2181
Subject(s) - chemistry , coupling constant , spin (aerodynamics) , simple (philosophy) , coupling (piping) , computational chemistry , atomic physics , quantum mechanics , physics , thermodynamics , mechanical engineering , philosophy , epistemology , engineering
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)/sad J . The geminal coupling constants appear to be dependent on the electronegativity of the X‐atom. Copyright © 2008 John Wiley & Sons, Ltd.