Quantum-Chemical Simulation of 13C NMR Chemical Shifts of Fullerene C60 Exo-Derivatives.

The ¹³C NMR chemical shifts of fullerene C₆₀ exo-derivatives were calculated using quantum chemical hybrid functionals combined with Pople, Dunning correlation-consistent, and def2-TZVP split valence basis sets taking into account the solvent effect (polarizable continuum model). A relationship between theoretical and experimental ¹³C NMR chemical shifts (CSs) is assessed quantitatively to select a functional/basis set combination. It is found that the CAM-B3LYP/6-31G and M06L/6-31G combinations have the best convergence with experimental data in modeling the ¹³С NMR CSs of sp³ fullerene carbon atoms in С₆₀ derivatives, whereas X3LYP/6-31G and CAM-B3LYP/6-31G(d) in modeling the ¹³С NMR CSs of their sp² fullerene carbon atoms. [ABSTRACT FROM AUTHOR]