Skip to main content
SpringerLink
Log in

Simulation and interpretation of the vibrational spectra of heterofullerenes

  • Proceedings Of The 13th Seminar On Intermolecular Interactions And Conformations Of Molecules
  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

This paper reports on a computer simulation of the vibrational spectra of C59B, C59N, C59BN, and C59HN. The modes whose frequencies are most sensitive to carbon substitution by heteroatoms are revealed. It is shown that the new bands at 818, 839, and 845 cm−1 in the experimental IR spectrum of C59HN arise from changes in selection rules and by removal of degeneracies due to a reduction in the symmetry of the molecule and force field perturbation. In the Raman spectrum of C59HN, the shifts of the 1460 and 491 cm−1 bands to the low-frequency region by 7 and 3 cm−1, respectively, relative to two Ag modes of C60 are explained by the perturbation induced by the N and C(H) atoms in the force field of adjacent CC bonds not containing these atoms.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. A. V. Eletskii and B. M. Smirnov,Usp. Fiz. Nauk,165, 977–1010 (1995).

    Article  CAS  Google Scholar 

  2. F. Diederich and C. Thilgen,Science,271, 317–323 (1996).

    Article  CAS  Google Scholar 

  3. T. Guo, C. Jin, R. E. Smalley, et al.,J. Phys. Chem.,95, 4948–4950 (1991).

    Article  CAS  Google Scholar 

  4. Y. Chai, V. Guo, C. Jin, et al.,ibid., 7564–7568.

  5. T. Pradeep, V. Vijayakrishan, A. K. Santra, and C. N. R. Rao, ibid.,95, 10564–10565 (1991).

    Article  CAS  Google Scholar 

  6. J. Piechota, P. Byshevski, R. Jablonaki, and K. Antonova,Fullerene Sci. Technol.,4, 491–507 (1996).

    CAS  Google Scholar 

  7. J. C. Hummelen, B. Knight, J. Raviovich, et al.,Science,269, 1554–1556 (1995).

    Article  CAS  Google Scholar 

  8. M. Kehsavarz, K. R. Gonzalez, R. G. Hicks, et al.,Nature,383, 147–150 (1996).

    Article  Google Scholar 

  9. W. Andreoni, F. Gygi, and M. Parrinello, in:Physics and Chemistry of Finite Systems: from Clusters to Crystals, NATO ASI, Ser. C, Vol. 374, Jena (1992), pp. 333–338.

    CAS  Google Scholar 

  10. X. Xia, D. A. Jelsi, J. B. Bowser, and T. F. George,J. Am. Chem. Soc.,114, 6493–6496 (1992).

    Article  CAS  Google Scholar 

  11. R. L. Disch and J. M. Schulman,Chem. Phys. Lett.,125, 465–466 (1986).

    Article  CAS  Google Scholar 

  12. R. E. Stanton and M. D. Newton,J. Phys. Chem.,92, 2141–2145 (1988).

    Article  CAS  Google Scholar 

  13. F. Negri and G. Orlandi,Chem. Phys. Lett.,144, 31–37 (1988).

    Article  CAS  Google Scholar 

  14. Z. Slanina, J. M. Rudzinski, M. Togasi, and E. Osawo,J. Mol. Struct.,202, 169–176 (1989).

    Google Scholar 

  15. M. Häser, J. Almlöf, and G. E. Scuseria,Chem. Phys. Lett.,181, 497–500 (1991).

    Article  Google Scholar 

  16. G. B. Adams, J. B. Page, O. F. Sankey, et al.,Phys. Rev. B,44, 4052–4055 (1991).

    Article  CAS  Google Scholar 

  17. B. P. Feuston, W. Andreoni, M. Parrinello, and E. Clementi, ibid.,44, 4056–4059 (1991).

    Article  CAS  Google Scholar 

  18. J. Kohanov, W. Andreoni, and M. Parrinello, ibid.,46, 4371–4373 (1992).

    Article  Google Scholar 

  19. X. Q. Wang, C. Z. Wang, and K. M. Ho, ibid.,48, 1884–1887 (1993).

    Article  CAS  Google Scholar 

  20. A. A. Quong, M. P. Pederson, and J. L. Feldman,Solid State Commun.,87, 535–539 (1993).

    Article  CAS  Google Scholar 

  21. P. Giannozi and S. Baroni,J. Chem. Phys.,100, 8537–8539 (1994).

    Article  Google Scholar 

  22. G. Onida and G. Benedek,Europhys. Lett.,18, 403–410 (1992).

    Article  CAS  Google Scholar 

  23. G. Onida and G. Benedek, in:Fullerenes: Status and Perspectives, Singapore (1992), pp. 181–190.

  24. S. Sanguinetti, G. Benedek, M. Righnetti, and G. Onida,Phys. Rev. B,50, 6743–6750 (1994).

    Article  CAS  Google Scholar 

  25. Z. C. Wu, D. A. Jelski, and T. F. George,Chem. Phys. Lett.,137, 291–294 (1987).

    Article  CAS  Google Scholar 

  26. D. E. Weeks and W. G. Harter, ibid.,144, 366–372 (1988).

    Article  CAS  Google Scholar 

  27. D. E. Weeks and W. G. Harter,J. Chem. Phys.,90, 4744–4771 (1989).

    Article  CAS  Google Scholar 

  28. E. Brensdal, B. N. Cyvin, J. Brunvoll, and S. J. Cyvin,Spectrosc. Lett.,21, 313–318 (1988).

    Article  Google Scholar 

  29. S. J. Cyvin, E. Brensdal, B. N. Cyvin, and J. Brunvoll,Chem. Phys. Lett.,143, 377–380 (1988).

    Article  CAS  Google Scholar 

  30. R. A. Jishi, R. M. Mirie, and D. S. Dresselhaus,Phys. Rev. B,45, 13685–13689 (1992).

    Article  CAS  Google Scholar 

  31. J. L. Feldman, J. Q. Broughton, L. L. Boyer, et al.,ibid.,46, 12731–12736.

  32. D. P. Clougherty and J. P. Gorman,Chem. Phys. Lett.,251, 353–356 (1996).

    Article  CAS  Google Scholar 

  33. L. A. Leites,Chem. Rev.,92, 279–323 (1992).

    Article  CAS  Google Scholar 

  34. W. Andreoni, F. Gygi, and M. Parrinello,Chem. Phys. Lett.,190, 159–162 (1992).

    Article  CAS  Google Scholar 

  35. T. P. Klimova, L. A. Gribov, and V. I. Stanko,Opt. Spektrosk.,36, 1112–1117 (1974).

    CAS  Google Scholar 

  36. G. Dresselhaus, M. S. Dresselhaus, and P. C. Eklund,Phys. Rev. B,45, 6923–6930 (1992).

    Article  CAS  Google Scholar 

  37. B. I. Dunlap, D. W. Brenner, J. W. Mintmire, et al.,J. Phys. Chem.,95, 5763–5768 (1991).

    Article  CAS  Google Scholar 

  38. A. T. Todorovskii and S. Ya. Plotkin,Zh. Prikl. Spektrosk.,48, 414–420 (1988).

    Google Scholar 

  39. R. G. Snyder and J. H. Schachtschneider,Spectrochim. Acta,21, 169–195 (1965).

    Article  CAS  Google Scholar 

  40. D. S. Bethune, G. Meijer, W. S. Tang, et al.,Chem. Phys. Lett.,179, 181–186 (1991).

    Article  CAS  Google Scholar 

  41. J.-L. Brousseau, K. Tian, S. Gauvin, et al.,ibid.,202, 521–527.

Download references

Authors
  1. D. M. Shkrabo
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yu. N. Krasyukov
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. É. I. Mukhtarov
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. G. N. Zhizhin
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Institute of Spectroscopy, Russian Academy of Sciences (Troitsk, Moscow Region). Scientific and Production Association “Complex.” Scientific and Production Association “Tekhon.” Translated fromZhurnal Strukturnoi Khimii, Vol. 39, No. 3, pp. 401–411, May–June, 1998.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Shkrabo, D.M., Krasyukov, Y.N., Mukhtarov, É.I. et al. Simulation and interpretation of the vibrational spectra of heterofullerenes. J Struct Chem 39, 323–332 (1998). https://doi.org/10.1007/BF02873638

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02873638

Keywords

Search

Navigation