Abstract:Density functional theory (DFT) methods, including PW91PW91, BP86, TPSSTPSS, B3LYP, B3PW91, PBE1PBE, BHandHLYP, CAM-B3LYP, and M06 were employed to study the NMR properties of [Ce@C 2v (9)-C 82 ] À and [La@C 2v (9)-C 82 ] À , representing open-shell and closed-shell lanthanofullerene molecular systems respectively. Among the methods employed, results from calculations with BHandHLYP show better agreement with experimental data to predict the NMR spectra of [Ce@C 2v (9)-C 82 ] À than those using the other DFT m… Show more
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