The main optical characteristics of UV-spectra of 5-(adamantane-1-yl)-4R-1,2,4-triazole-3-thiones derivatives

  • V. M. Odyntsova Zaporizhzhia State Medical University
Keywords: optical characteristics, UV spectra, derivatives of 5-(adamantane-1-yl)-4R-1,2,4-triazole-3-thiones, integral intensity, the oscillator’s strength of matrix element of the transition


The development of pharmaceutical chemistry confronts molecular spectroscopy the problem of calculating the electronic states, assumptions and explanations of the various properties of complex organic compounds. In recent years, following the basic optical characteristics of the electronic absorption spectra: the wave number of maximum absorption – νmax (in cm-1), the half-width of the absorption bands of – ∆ν1/2 (cm-1), the integral intensity of the absorption band (in l/mol·cm2), the oscillator strength of the electronic transition – f, the matrix element of the transition of electrons – Mik. began widely used. These constants allow you to determine the chromophores in the investigated substances, to establish the probability and the resolution of the electrons’ transition.

Our goal was the calculation and study of the basic optical characteristics of the electronic absorption spectra of 5-(adamantane-1-yl)-4R-1,2,4-triazole-3-thione, namely 5-(adamantane-1-yl)-4-methyl-1,2,4-triazole-3-thione and 5-(adamantane-1-yl)-4-phenyl-1,2,4-triazole-3-thione derivatives.

When deciding about the purity of the compounds we used melting point, thin layer chromatography and the results of elemental analysis. UV spectra of the investigated compounds was measured with a spectrophotometer Specord 200-222U214 (Germany). Elemental analyzer GmbH (Germany) was used for carrying out the elemental analysis.

It is determined that the values of the half-width Δν½ and integrated intensity of the absorption bands (A), the oscillator strength (f) and matrix element of the transition (Mik) can be used as an important constants of 5-(adamantane-1-yl)-4R-1,2,4-triazole-3-thione derivatives for their identification and establishing a deep connection between spectra and structure of the molecule.

For the studied compounds is the most characteristic absorption band in the medium wave spectrum with high values of A and f, which indicate about the permitted and probable transitions of electrons which give rise to the observed maxima.

Based on the study of the basic optical characteristics of the electronic absorption spectra of 5-(adamantane-1-yl)-4R-1,2,4-triazole-3-thione derivatives is found that chromatofor in the studied molecules is the structure of 1,2,4-triazole and substituents (adamantane, methyl and phenyl radicals).

A distinctive feature, namely 5-(adamantane-1-yl)-4-phenyl-1,2,4-triazole-3-thione 5-(adamantane-1-yl)-4-methyl-1,2,4-triazole-3-tion are the values A, f, Mik, which can be used to identify the investigated compounds.


1. Schleyer P. R. The Encyclopedia of Computational Chemistry. - John Wileyand Sons. Ltd.: Chichester, U. K., 2008. - 364 p.
2. State Pharmacopoeia of Ukraine / State Enterprise "Scientific-Expert Center". 1st kind. - Kharkiv: RIREG, 2001. - 556 s .; Extra 1. - 2004 - 520 pp.
3. Bakhshiev NG The introduction to molecular spectroscopy. - SPb: SPbNU, 2004. - 183 p.
4. Workman J., Springsteen A. Applied spectroscopy. - Academic Press, New York, 2008. - 916 p.
5. Gore M. G. Spectrophotometry and Spectrofluorimetry. - Oxford University Press, U. K., 2005 - 368
6. Pavia D.L. Introduction to spectroscopy. - Cengage Learning, USA, 2009. - 727 p.
7. Clark B. J., Frost T., Russell M. A. Ultraviolet Spectrometry. - Great Britain, Oxford, 2013. - 446 p.
8. Owen T. Fundamentals of Modern UV-Spectroscopy. - London, UK., Academic Press Ltd, 2005 - 326
9. Thomas V. Ultraviolet and Visible Spectroscopy. 2 nd ed. - New York, USA, J. Wiley and Sons, 2006 - 564 p.
10. George W.O., Willis H.A. Computer Methods in UV, Visible, and IR Spectroscopy. - UK, Academic Press, London, 2010 - 314 p.
11. Overclocking H. H. UV-VIS Spectroscopy and Application. - Springee-verlag, Germany, Berlin, 2002, p. 244.
12. European Pharmacopeia. 8th ed. - Strasbourg: Council of Europe, 2014 - 4493 p.
13. Silverstein R. Spectrometric Identification of Organic Compounds. - J. Wiley and Sons, UK, London, 2005 - 439 p.
14. Görög S. Ultraviolet-Visible Spectrophotometry in Organic Chemistry. - UK, London: Baca Raon CRC Press, 2006 – 391 p.
How to Cite
Odyntsova, V. M. (2018). The main optical characteristics of UV-spectra of 5-(adamantane-1-yl)-4R-1,2,4-triazole-3-thiones derivatives. Farmatsevtychnyi Zhurnal, (5), 57-62.
Synthesis and analysis of biologically active compounds