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

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Abstract

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.

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ACKNOWLEDGMENTS

All theoretical calculations were performed on a supercomputer at the Agidel shared resource center at the Ufa Federal Research Center’s Institute of Petrochemistry and Catalysis.

Funding

This work was supported by the RF Ministry of Science and Higher Education, topic no. FMRS 2022-0081.

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Authors and Affiliations

  1. Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences, 450075, Ufa, Russia

    A. R. Tulyabaev & L. M. Khalilov

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  1. A. R. Tulyabaev
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  2. L. M. Khalilov
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Correspondence to A. R. Tulyabaev.

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Translated by A. Tulyabaev

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Tulyabaev, A.R., Khalilov, L.M. Quantum-Chemical Simulation of 13C NMR Chemical Shifts of Fullerene C60 Exo-Derivatives. Russ. J. Phys. Chem. 97, 1923–1928 (2023). https://doi.org/10.1134/S003602442309025X

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  • DOI: https://doi.org/10.1134/S003602442309025X

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