Skip to main content
SpringerLink
Log in

Parametric method in the theory of vibronic spectra of complex molecules. Excited state structure and fluorescence spectrum of stilbene

  • Published:
Journal of Structural Chemistry Aims and scope Submit manuscript

Abstract

The parameters of the adiabatic model of the stilbene molecule in the excited state and the vibrational structure of the fluorescence spectrum are calculated by the parametric method of the theory of vibronic spectra of complex molecules. The first and second orders of theory are used. The molecular models are constructed by the fragment method. Satisfactory agreement with experiment is obtained. The parameters of molecular fragments are shown to be highly transferable. The model and the spectrum max be refined in the second order of theory using only one additional parameter for CCC angles (optimal values were obtained). The parametric method under discussion makes it possible to predict variations of structural parameters due to excitation and to calculate the vibrational structure of the electronic spectra of complex molecules, including characteristic variations of the spectra in series of related molecules (stilbene-di-phenylpolyenes). This method surpasses all previous procedures (in particular, the correlation method) in completeness and accuracy of results.

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. L. A. Gribov, V. I. Baranov, and D. Yu. Zelentsov,Vibronic Spectra of Polyatomic Molecules: Theory and Calculation Methods [in Russian], Nauka. Moscow (1997).

    Google Scholar 

  2. V. I. Baranov and D. Yu. Zelentsov.J. Mol. Struct.,328, 179–188. 199-210 (1994); V. I. Baranov, L. A. Gribov. and D. Yu. Zelentsov.ibid., 189-198;ibid.,376, 475-494 (1996).

    Article  CAS  Google Scholar 

  3. V. I. Baranov and L. A. Gribov,Zh. Prikl. Spektrosk.,51, No. 6, 981–985 (1989).

    CAS  Google Scholar 

  4. L. A. Gribov and W. J. Orwille-Thomas,Theory and Methods of Calculation of Molecular Spectra, Wiley, Chichester (1988); L. A. Gribov, V. I. Baranov, A. T. Todorovskii, and S. Ya. Plotkin,.J. Mol. Struct.,212. 1-12 (1989).

    Google Scholar 

  5. L. A. Gribov ,Physical Chemistry. Modern Problems [in Russian], Ya. M. Kolotyrkin (ed.), Moscow (1987), pp. 211-263.

  6. W. Thiel,J. Am. Chem. Soc,103, 1413–1424 (1981).

    Article  CAS  Google Scholar 

  7. A. Warshel,Modern Theor. Chem.,7, Ch. 5, 133–172 (1977); A. Warshel and A. Lappicirella,.J. Am. Chem. Soc,103, 4664–4672 (1981).

    CAS  Google Scholar 

  8. E. M. Popov. G. A. Kogan, and V. N. Zheltova,Teor. éksp. Khim.,6. 14–22 (1970); V. I. Baranov and L. A. Gribov,Opt. Spektrosk.,47, 91-99 (1979).

    Google Scholar 

  9. V. I. Baranov. G. N. Ten. and L. A. Gribov,J. Mol. Struct.,137, 91–111 (1986).

    Google Scholar 

  10. V. I. Baranov, L. A. Gribov, and V. O. Jenjer,Zh. Strukt. Khim.,37, No. 3, 419–431 (1996).

    CAS  Google Scholar 

  11. V. I. Baranov, V. O. Jenjer, and D. Yu. Zelentsov,ibid.,37, No. 6, 1031–1039 (1996); V. I. Baranov, L. A. Gribov, V. O. Jenjer, and D. Yu. Zelentsov,ibid., 1040-1049; V. I. Baranov, L. A. Gribov, V. O. Jenjer, and D. Yu. Zelentsov,J. Mol. Struct.,407, Nos. 2/3, 177-216 (1997).

    CAS  Google Scholar 

  12. A. Golebiewski and A. Parozewski,Acta Phys. Polon.,A41, No. 6, 735–739 (1972); A. Hoekstra, P. Meertens, and A. Vos,Acta Crystallogr.,B31, No. 12, 2813-2817 (1975).; J. M. Robertson,Proc. R. Soc,A162. No. 911. 568-583 (1937).

    Google Scholar 

  13. L. A. Gribov and V. A. Dementiev,Methods and Algorithms of Calculations in the Theory of Vibrational Spectra of Molecules [in Russian], Nauka, Moscow (1981).

    Google Scholar 

  14. L. A. Gribov, V. A. Dementiev, and A. T. Todorovskii,Interpreted Vibrational Spectra of Alkanes, Alkenes, and Benzene Derivatives [in Russian], Nauka, Moscow (1986).

    Google Scholar 

  15. M. Tachon, E. Davies, M. Lamotte, et al.,J. Phys. Chem.,98, No. 46, 11870–11877 (1994).

    Article  CAS  Google Scholar 

  16. V. I. Baranov and A. N. Solov'yov,Zh. Prikl. Spektrosk.,40, No. 5. 780–785 (1984).

    CAS  Google Scholar 

  17. J. A. Bennet and R. R. Birge,J. Chem. Phys.,73, No. 9, 4234–4246 (1980); A. V. Lukashin, V. I. Permogorov, and M. D. Frank-Kamenetskii,Dokl. Akad. Nauk SSSR,183, No. 4, 874-877 (1968); B. S. Hudson and B. E. Kohler,Chem. Phys. Lett.,14, No. 3, 299-304 (1972).

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, USSR

    V. I. Baranov & A. N. Solov’yov

Authors
  1. V. I. Baranov
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. A. N. Solov’yov
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Translated fromZhurnal Strukturnoi Khinii, Vol. 41, No. 2, pp. 369–378, March–April, 2000.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Baranov, V.I., Solov’yov, A.N. Parametric method in the theory of vibronic spectra of complex molecules. Excited state structure and fluorescence spectrum of stilbene. J Struct Chem 41, 301–308 (2000). https://doi.org/10.1007/BF02741596

Download citation

  • Received:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF02741596

Keywords

Search

Navigation