Journal of Applied Spectroscopy

, Volume 79, Issue 3, pp 344–352 | Cite as

Simulation of the structures and calculation of IR Spectra of (22 s,23 s)-Homobrassinolide conformers


Frequencies and intensities of normal vibrations of (22 S,23 S)-homobrassinolide, a biologically active representative of steroidal phytohormones, were calculated within the framework of an original approach that combined a classical analysis of normal vibrations by a molecular mechanics method with a quantum-chemical estimation of absolute intensities. Two molecular structures with different side-chain conformations were considered. The molecular IR absorption bands in the range 1500–900 cm–1 were interpreted for the first time and the influence of the side-chain conformation on the IR spectrum was analyzed based on a comparison of the experimental and calculated spectra.


IR spectroscopy normal coordinate analysis absolute intensities conformers interpretation of spectrum brassinosteroids brassinolides 


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  1. 1.
    E. Hovenkamp, I. Demonty, J. Plat, D. Lutjohann, R. P. Mensink, and E. A. Trautwein, Prog. Lipid Res., 47, 37–49 (2008).CrossRefGoogle Scholar
  2. 2.
    S. Drosihn, A. Porzel, and W. Brandt, J. Mol. Model., 7, 34–42 (2001).CrossRefGoogle Scholar
  3. 3.
    J. Malikova, J. Swaczynova, Z. Kolar, and M. Strnad, Phytochemistry, 69, 418–426 (2008).CrossRefGoogle Scholar
  4. 4.
    A. Yu. Misharin, A. R. Mehtiev, V. N. Zhabinskii, V. A. Khripach, V. P. Timofeev, and Ya. V. Tkachev, Steroids, 75, 287–294 (2010).CrossRefGoogle Scholar
  5. 5.
    N. A. Borisevich, I. V. Skornyakov, V. A. Khripach, G. B. Tolstorozhev, and V. N. Zhabinskii, Zh. Prikl. Spektrosk., 74, No. 5, 610–616 (2007).Google Scholar
  6. 6.
    N. A. Borisevich, D. K. Buslov, V. N. Zhabinskii, and V. A. Khripach, Zh. Prikl. Spektrosk., 76, No. 6, 652–658 (2009).Google Scholar
  7. 7.
    N. A. Borisevich and D. K. Buslov, Zh. Prikl. Spektrosk., 77, No. 4, 529–534 (2010).Google Scholar
  8. 8.
    V. M. Andrianov and M. V. Korolevich, Zh. Prikl. Spektrosk., 75, No. 6, 768–775 (2008).Google Scholar
  9. 9.
    V. M. Andrianov, Zh. Strukt. Khim., 52, No. 4, 792–797 (2011).Google Scholar
  10. 10.
    L. Kutschabsky, G. Adam, and H.-M. Vorbrodt, Z. Chem., 30, 136–145 (1990).CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media, Inc. 2012

Authors and Affiliations

  1. 1.B. I. Stepanov Institute of PhysicsNational Academy of Sciences of BelarusMinskBelarus

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