UDC 547.455:535.33/34:539.194

 

Andrianov Viktor Mikhailovich – DSc (Physics and Mathematics), Professor, the Department of Power Supply and Electrical Engineering. Belarusian State Agrarian Technical University (99/1, Nezavisimosti Ave., 220023, Minsk, Republic of Belarus). E-mail: v.andrianov71@gmail.com

Korolevich Maya Vasilievna – DSc (Physics and Mathematics), Associate Professor, Professor, the Department of Natural Sciences. Belarusian State Agrarian Technical University (99/1, Nezavisimosti Ave., 220023, Minsk, Republic of Belarus). E-mail: korolevi@dragon.bas-net.by

Shevchenok Aleksander Arkadievich – PhD (Engineering), Associate Professor, Assistant Professor, the Department of Natural Sciences. Belarusian State Agrarian Technical University (99/1, Nezavisimosti Ave., 220023, Minsk, Republic of Belarus). E-mail: alexshev56@mail.ru

DOI: https://doi.org/10.52065/2520-6141-2024-278-5.

 

Key words: IR spectroscopy, normal coordinate analysis, absolute IR intensities, characteristic frequencies, interpretation of the IR spectrum, brassinosteroids.

For citation: Andrianov V. M., Korolevich M. V., Shevchenok A. A. Complete calculation of the vibrational spectrum of the 28-homocastasterone molecule (RR-configuration) in possible conformations. Proceedings of BSTU, issue 3, Physics and Mathematics. Infrmatics, 2024, no. 1 (278), pp. 32–38 (In Russian). DOI: 10.52065/2520-6141-2024-278-5.

 

Abstract

Within the framework of the original combined approach, combining the classical analysis of normal vibrations by the method of molecular mechanics with a quantum-chemical estimation of absolute intensities, a consistent calculation of the frequencies and intensities of normal vibrations of one of the representatives of steroidal phytohormones with biological activity, the 28-homocastasterone molecule, was carried out. Based on a comparison of the experimental and theoretical spectral absorption curves, an interpretation of the absorption bands of the IR spectra is given and the influence of structural differences within the side chain of the conformers of this molecule on the formation of the IR spectrum in the region of 1500 – 950 cm-1 is studied.

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References

1. Sasse J. M. Physiological Actions of Brassinosteroids: An Update. J. Plant Growth Regul, 2003, vol. 22, pp. 276−288.
2. Yokota T., Mori K. Molecular structure and biological activity of brassinolide and related brassinosteroids. In Molecular Structure and Biological Activity of Steroids. CRC Press, Boca Raton, FL, 1992, pp. 317−340.
3. Brosa С. [et al.]. New synthetic brassinosteroids: a 5α-hydroxy-6-ketone analog with strong plant growth promoting activity. Tetrahedron, 1998, vol. 54, pp. 12337−12348.
4. Alvarez-Ginarte Y. M. [et al.]. A novel in-silico approach for QSAR studies of anabolic and androgenic activities in the 17 (3-hydroxy-5a-androstane) steroid family. QSAR Comb. Sci., 2005, vol. 24, pp. 218–226.
5. Alvarez-Ginarte Y. M. [et al.]. Quantitative Structure – Activity Relationship of the 4,5αDihydrotestosterone Steroid Family. QSAR Comb. Sci., 2006, vol. 25, pp. 881–894.
6. Morera-Boado C. Validation of performances of some semiempirical Hamiltonians for predicting molecular structure calculation of natural brassinosteroids: Towards understanding their biological activity by electron exchange effects. J. Mol. Struct.: THEOCHEM, 2007, vol. 819, pp. 109–120.
7. Uesusuki S. [et al.]. Synthesis of Brassinosteroids of Varying Acyl Side Chains and Evaluation of Their Brassinolide-like Activity. Biosci Biotechnol Biochem, 2004, vol. 68, pp. 1097−1105.
8. Korolevich M. V. Analiticheskaya infrakrasnaya spektroskopiya sakharidov. Dissertatsiya doktora fiziko-matematicheskikh nauk [Analytical infrared spectroscopy of saccharides. Dissertation DSc (Physics and Mathematics)]. Minsk, 2009. 333 p. (In Russian).
9. Korolevich M. V., Zhbankov R. G. Theoretical vibrational spectroscopy of saccharides: software, perspectives, results. Spectroscopy of Biological Molecules: Moderm Trends: Proc. 7-th European Conference on the Spectroscopy of Biological Molecules. Dordrecht, 1997, pp. 569–570.
10. Andrianov V. M., Korolevich M. V. Calculation and comparative analysis of IR specta of homobrassinolide and (22S,23S)-homobrassinolide. Zhurnal prikladnoy spektroskopii [Journal of Applied Spectroscopy], 2015, vol. 82, no. 4, pp. 485–496 (In Russian).
11. Andrianov V. M., Korolevich M. V., Velcheanko A. A. Calculation and comparative analysis of IR spectra of homobrassinolide and (22S, 23S)-24-epibrassinolide. Zhurnal prikladnoy spektroskopii [Journal of Applied Spectroscopy], 2019, vol. 86, no. 6, pp. 847–858 (In Russian).
12. Voigt B., Porzel A., Wagner C., Merzweiler K. Private Communication to the Cambridge Structural Database, deposition number CCDC 119112 (2001).

29.08.2023