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  • G. D. Pullinger
  • P. M. van Diemen
  • S. C. Carnell
  • H. Davies
  • M. Lyte
  • M. P. Stevens

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http://www.vetres.org/index.php?option=com_article&access=doi&doi=10.1051/vetres/2010040&Itemid=129
Original languageEnglish
Article number68
Number of pages12
JournalVet Res
Volume41
Issue number5
DOIs
Publication statusPublished - 2010

Abstract

The enormous temp. dependence of the 2JPP coupling consts. in S(PF2)2 and Se(PF2)2 was explained by a theor. study of their conformations and NMR coupling consts. In contrast, the coupling in O(PF2)2 is almost invariant. Gas electron diffraction data for S(PF2)2 were reinterpreted. Two conformers, with Cs and C2v symmetry, exist for the S and Se compds. The Cs and C2v conformers have very different 2JPP coupling consts. (-12.6 and 395.2 Hz for S(PF2)2 at B3LYP/aug-cc-pVQZ) and thermal interconversion of these conformers explains the exptl. behavior. [on SciFinder (R)]

    Research areas

  • Density functional theory (B3LYP; 31P-31P coupling consts. in S(PF2)2 and Se(PF2)2 and large variation with temp.); Conformers; Exchange interaction; NMR (31P-31P coupling consts. in S(PF2)2 and Se(PF2)2 and large variation with temp.), phosphorus coupling const sulfur selenide fluorophosphate NMR

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