Non-empirical and DFT calculations of 19F and 13C chemical shifts in the NMR spectra of substituted pentafluorobenzenes

Chemical shifts in 19 F and 13 C NMR spectra of substituted pentafluorobenzenes are calculated by Hartree-Fock and density functional theory methods. The calculated values are compared with the experimental data known from the literature. It is shown that chemical shifts in non-polar solvents can be predicted sufficiently accurately by the GIAO-DFT(PBE/L22) method. This method is used to predict the 19 F and 13 C chemical shifts of a heptafluorobenzyl cation in the SbF 5 medium. The best agreement between the calculated and experimental values is achieved when the counterion effect is taken into account.