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

  • V. M. Andrianov
  • M. V. Korolevich

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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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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