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Quantum-Chemical Simulation of 13C NMR Chemical Shifts of Fullerene C60 Exo-Derivatives
- Authors: Tulyabaev A.R.1, Khalilov L.M.1
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Affiliations:
- Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences
- Issue: Vol 97, No 9 (2023)
- Pages: 1272-1277
- Section: STRUCTURE OF MATTER AND QUANTUM CHEMISTRY
- Submitted: 15.10.2023
- Published: 01.09.2023
- URL: https://journals.rcsi.science/0044-4537/article/view/136656
- DOI: https://doi.org/10.31857/S004445372309025X
- EDN: https://elibrary.ru/XPRCMG
- ID: 136656
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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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About the authors
A. R. Tulyabaev
Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences
Email: tulebeich@gmail.com
450075, Ufa, Russia
L. M. Khalilov
Institute of Petrochemistry and Catalysis, Ufa Federal Research Center, Russian Academy of Sciences
Author for correspondence.
Email: tulebeich@gmail.com
450075, Ufa, Russia
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