A study of NMR parameters of para-substituted polyfluorinated benzyl cations and their precursors

- NMR spectra of a set of polyfluorinated toluenes and benzyl cations were analyzed.
- Chemical shifts in NMR spectra were predicted by GIAO/PBE/L22 method.
- Accuracy of prediction is higher for cations in conjugation with anions as ionic pairs.
- F-F and C-F spin-spin coupling constants were calculated by SOPPA(CCSD) method.