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A computational study of 2JHH(gem) indirect spin–spin coupling constants in simple hydrides of the second and third periods

✍ Scribed by Ibon Alkorta; Patricio F. Provasi; Gustavo A. Aucar; José Elguero

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 132 KB
Volume: 46
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.2181

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✦ Synopsis

Abstract

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.

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## Abstract The signs of all ^13^C^19^F and ^1^H–^19^F coupling constants in fluorobenzene, some substituted derivatives, and in 2‐fluoropyridine have been related using single‐frequency ^13^C{^1^H} double resonance techniques. All ^13^C^19^F couplings in these compounds are shown to be positive