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A computational study of2 JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

AuthorsAlkorta, Ibon ; Provasi, Patricio F.; Aucar, G. A.; Elguero, José
Issue Date2008
PublisherJohn Wiley & Sons
CitationMagnetic Resonance in Chemistry 46: 356- 361 (2008)
AbstractSeveral 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 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. Copyright © 2008 John Wiley & Sons, Ltd.
Publisher version (URL)http://dx.doi.org/10.1002/mrc.2181
Identifiersdoi: 10.1002/mrc.2181
issn: 0749-1581
e-issn: 1097-458X
Appears in Collections:(IQM) Artículos
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