Analysis of the NMR through-space coupling mechanism between 19F atoms

Tell Tuttle, Jürgen Gräfenstein, Dieter Cremer

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

The through-space NMR spin-spin coupling mechanism between 19F nuclei was investigated at the coupled perturbed density functional level using a BLYP(60:40) functional and a large basis set. Through-space coupling decays exponentially with the distance R(F,F) and is strongly angular dependent. The lp(σ) and lp(σ)-lp(σ) contributions to the FC term are larger than the corresponding lp(π ip) contributions. The passive lp(π) contributions are responsible for 10% of the FC mechanism. The PSO term is not negligible. In 1,8-difluoronaphthalene, the FC term of 56 Hz results from through-space coupling (75 Hz) and σ through-bond coupling (-19 Hz). The magnitude of through-space coupling can be predicted with a suitable model.

Original languageEnglish
Pages (from-to)5-13
Number of pages9
JournalChemical Physics Letters
Volume394
Issue number1-3
Early online date15 Jul 2004
DOIs
Publication statusPublished - 11 Aug 2004

Keywords

  • through-space coupling
  • NMR through-space coupling
  • FC term

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