The Investigation of NMR parameters of the heptafluoroindenyl cation

Dmitriy S. Fadeev, Igor P. Chuikov, Victor M. Karpov, Victor I. Mamatyuk

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

The knowledge about parameters of 13С and 19F NMR spectra of the heptafluoroindenyl cation was expanded here. Quantum-chemical calculations were performed for 19F- and 13C-chemical shifts (CSs) as well as 19F–19F and 13C–19F spin–spin coupling constants (SSCCs). CSs were predicted by the GIAO/PBE/L22 method. The computation accuracy of CS values increased for the cation in conjunction with the anion SbF6. The SOPPA method was used to calculate direct 13C–19F SSCCs and their Ramsey contributions. Other 13C–19F and 19F–19F SSCCs were predicted by the DFT/B3LYP method. The accuracy of these calculations was shown to increase when the anion influence was taken into account.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalJournal of Fluorine Chemistry
Volume197
DOIs
Publication statusPublished - 1 May 2017

Keywords

  • Computation
  • DFT
  • Fluorinated
  • Indenyl cation
  • NMR
  • SOPPA
  • DENSITY
  • BASIS-SETS
  • GENERATION
  • EXCHANGE
  • SPECTRA
  • F-19

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