Skip to main content
SpringerLink
Log in

Calculation of Out‐of‐Plane Vibrations of a Porphin Molecule

  • Published:
Journal of Applied Spectroscopy Aims and scope

Abstract

Using the DFT/B3LYP method with the base set 6‐31G**, we carried out calculation of the frequencies of the normal vibrations of porphin and of its five isotopic types. Scaling of force constants for out‐of‐plane vibrations has been performed in independent natural coordinates. The symmetry coordinates are introduced and a force field for out‐of plane vibrations of a porphin molecule in independent coordinates of symmetry is obtained. A new correlation of the frequencies of vibrations in the type of the symmetry B 1u for the isotopic type of the ‐d 2 porphin molecule is suggested on the basis of discrete analysis of the distribution of a potential energy.

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. K. N. Solov'ev, L. L. Gladkov, A. S. Starukhin, and S. F. Shkirman, Spectroscopy of Porphyrins: Vibrational States [in Russian], Minsk (1985).

  2. J. Bohandy and B. F. Kim, Specrochim. Acta, A36, 463–466 (1980).

    Google Scholar 

  3. L. L. Gladkov and K. N. Solov'ev, Zh. Prikl. Spektrosk., 40, 275–284 (1984).

    Google Scholar 

  4. X.-Y. Li, and M. Z. Zgierski, J. Phys. Chem., 95, 4268–4287 (1991).

    Google Scholar 

  5. Á. Nagy, Phys. Reports, 298, 1–79 (1998).

    Google Scholar 

  6. C. Lee, W. Yang, and R. G. Parr, Phys. Rev., B37, 785–789 (1988).

    Google Scholar 

  7. A. D. Becke, J. Chem. Phys., 98, 5648–5652 (1993).

    Google Scholar 

  8. P. M. Kozlowski, M. Z. Zgierski, and P. Pulay, Chem. Phys. Lett., 247, 379–385 (1995).

    Google Scholar 

  9. P. M. Kozlowski, A. A. Jarzecki, and P. Pulay, J. Phys. Chem., 100, 7007–7013 (1996).

    Google Scholar 

  10. P. M. Kozlowski, A. A. Jarzecki, P. Pulay, X.-Y. Li, and M. Z. Zgierski, J. Phys. Chem., 100, 13985–13992 (1996).

    Google Scholar 

  11. P. Pulay, G. Fogarasi, G. Pongor, J. E. Boggs, and A. Vargha, J. Am. Chem. Soc., 105, 7037–7047 (1983).

    Google Scholar 

  12. J. G. Radziszewski, M. Nepraš, V. Balaji, J. Waluk, E. Vogel, and J. Michl, J. Phys. Chem., 99, 14254–14260(1995).

    Google Scholar 

  13. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al., Gaussian 98; Gaussian, Inc., Pittsburgh PA (1998).

    Google Scholar 

  14. K. V. Berezin, in: V. V. Tuchin (ed.), Problems of Optical Physics [in Russian], Saratov (2001), pp. 113–116.

  15. E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations. The Theory of Infrared and Raman Vibrational Spectra, [Russian translation] Moscow (1960).

  16. L. L. Gladkov, A. T. Gradyushko, A. M. Shulga, K. N. Solovyov, and A. S. Starukhin, J. Mol. Struct., 47, 463–493 (1978).

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Saratov State University, 83 Astrakhanskaya Str., Saratov, 410026, Russia

    K. V. Berezin, O. D. Tatarenko & V. V. Nechaev

Authors
  1. K. V. Berezin
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. O. D. Tatarenko
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. V. V. Nechaev
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to K. V. Berezin.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Berezin, K.V., Tatarenko, O.D. & Nechaev, V.V. Calculation of Out‐of‐Plane Vibrations of a Porphin Molecule. Journal of Applied Spectroscopy 69, 534–539 (2002). https://doi.org/10.1023/A:1020695813891

Download citation

  • Issue Date:

  • DOI: https://doi.org/10.1023/A:1020695813891

Search

Navigation