The Investigation of NMR parameters of the heptafluoroindenyl cation

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.