GIAO chemical shifts calculations of some polycyclic cage compounds: Unambiguous assignment of NMR signals and stereoisomers

GIAO model at DFT/B3LYP level of theory using the cc-pVTZ basis set was employed for calculations of 1H and 13C NMR chemical shifts (δ) for various rigid polycyclic compounds. The data obtained were used as an auxiliary tool to an unequivocal assignment of all 1H and 13C NMR signals and the endo/exo stereochemistry of the strained compounds studied. For these compounds the theoretical model adopted was sufficient to obtain a good description of chemical shifts.

► DFT/B3LYP level of theory was employed for calculations of 1H and 13C chemical shifts. ► Data obtained were used as an auxiliary tool to unequivocal assignments. ► Theoretical model used was sufficient to obtain a good description of chemical shifts.