- PII
- 10.31857/S004445372309025X-1
- DOI
- 10.31857/S004445372309025X
- Publication type
- Status
- Published
- Authors
- Volume/ Edition
- Volume 97 / Issue number 9
- Pages
- 1272-1277
- 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.
- Keywords
- фуллерен С<sub>60</sub> ЯМР теория функционала плотности базисный набор средняя ошибка
- Date of publication
- 13.09.2025
- Year of publication
- 2025
- Number of purchasers
- 0
- Views
- 12
References
- 1. Hauke F., Chen Z.-F., Hirsch A. // Polish J. Chem. 2007. V. 81. № 5–6. P. 973.
- 2. Fileti E.E., Rivelino R. // Chem. Phys. Lett. 2009. V. 467. № 4–6. P. 339.
- 3. Liu T., Misquitta A.J., Abrahams I. et al. // Carbon. 2021. V. 173. № P. 891.
- 4. Kaminský J., Buděšínský M., Taubert S. et al. // Phys. Chem. Chem. Phys. 2013. V. 15. № 23. P. 9223.
- 5. Sun G., Kertesz M. // J. Phys. Chem. A. 2000. V. 104. № 31. P. 7398.
- 6. Sun G., Kertesz M. // Ibid. 2001. V. 105. № 22. P. 5468.
- 7. Sun G., Kertesz M. // Chem. Phys. 2002. V. 276. № 2. P. 107.
- 8. Tulyabaev A.R., Khalilov L.M. // Comput. Theor. Chem. 2011. V. 976. № 1–3. P. 12.
- 9. Tulyabaev A.R., Kiryanov I.I., Samigullin I.S. et al. // Int. J. Quantum Chem. 2017. V. 117. № 1. P. 7.
- 10. Frisch M.J., Trucks G.W., Schlegel H.B. et al., Gaussian 09. 2009, Gaussian, Inc.: Wallingford, CT, USA.
- 11. Meier M.S., Spielmann H.P., Bergosh R.G. et al. // J. Am. Chem. Soc. 2002. V. 124. № 27. P. 8090.
- 12. Meier M.S., Spielmann H.P., Bergosh R.G. et al. // J. Org. Chem. 2003. V. 68. № 20. P. 7867.
- 13. Djojo F., Herzog A., Lamparth I. et al. // Chem. Eur. J. 1996. V. 2. № 12. P. 1537.
