Analysis of 19F and 13C NMR spectra of tetrafluorophthalic anhydride and its derivatives

19F and 13C NMR spectra of perfluorinated compounds (i.e., tetrafluorophthalic anhydride, its hydroxyl- and amino-derivatives, N-pentafluorophenyltetrafluorophthalimide, and hexafluoroindan-1,3-dione) were analysed. Different signals in NMR spectra were assigned based on the analysis of spin–spin coupling constants. All assignments made were further confirmed by density functional theory (DFT) calculations of 13C chemical shifts and JC,F coupling constants.

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► 19F and 13C NMR spectra of tetrafluorophthalic anhydride and related compounds were analysed.
► F–F and C–F spin–spin constants analysis was performed with XSIM.LINUX program.
► Reasonable assignment of the signals in spectra was made.
► This assignment is in agreement with the results of 13C chemical shifts GIAO/DFT/PBE calculations.