ISSN 1070-3632, Russian Journal of General Chemistry, 2011, Vol. 81, No. 11, pp. 2332–2344. © Pleiades Publishing, Ltd., 2011. Original Russian Text © V.A. Minaeva, B.F. Minaev, G.V. Baryshnikov, T.N. Kopylova, R.M. Gadirov, N.S. Eremina, 2011, published in Zhurnal Obshchei Khimii, 2011, Vol. 81, No. 11, pp. 1881–1893. 2332 Study of Structure and Spectral Characteristics of the Binuclear Zinc Complex with (E)-2-({2-[3-(pyridin-2-yl)-1H-1,2,4-triazol- 5-yl]phenylimino}methyl)phenol V. A. Minaeva a , B. F. Minaev a , G. V. Baryshnikov a , T. N. Kopylova b , R. M. Gadirov b , and N. S. Eremina b a Khmelnitskii Cherkassy National University, ul. Shevchenko 81, Cherkassy, 18031 Ukraine e-mail: minaeva@cdu.edu.ua b Tomsk State University, Tomsk, Russia Received October 7, 2010 Abstract—A study of the structure and spectral properties of the compound (E)-2-({2-[3-(pyridin-2-yl)-1H- 1,2,4-triazol-5-yl]phenylimino}methyl)phenol and its binuclear complex with zinc was carried out by the quantum-chemical calculations at a level of density functional theory. Within the framework of the time- dependent density functional theory were calculated electron spectra of both compounds, which gave good agreement with experiment, and was revealed the nature of the absorption bands in the visible and near UV region taking into account the solvent effect. Complete interpretation of the absorption bands in the infrared spectra of the complex and protonated ligand was given, and the frequency shift and changes in the intensities of IR bands of the ligand at the complex formation were analyzed. The organometallic structures capable of the effective mutual transformation of electric and light energy, have attracted much attention of researchers in different fields of science and technology [1–4]. This is due primarily to the development of technology of organic light-emitting diodes used in microelectronics, whose operating principle is based on the ability of an organic or organometallic compound to electro- luminescence. Such requirements are satisfied by the synthesized earlier 1,2,4-triazole derivative, (E)-2-({2- [3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]phenylimino}- methyl)phenol (H 2 L) [5]. Electroluminescence of a sensor devices based on this compound and its binuclear complex with zinc (Zn 2 L 2 ) has been studied [6], and the complex Zn 2 L 2 was shown to exhibit a more stable electroluminescence and is more resistant to oxidation (burning out) than the compound H 2 L. This paper concerns the results of quantum- chemical study of the structure and spectral properties of the compound H 2 L and its binuclear complex with zinc (Zn 2 L 2 ). The data obtained explain the influence of complexation on the structure and spectral properties of these compounds. On the basis of the calculations we revealed the nature of compound H 2 L and its complex absorption in the visible and infrared regions, which can be useful in designing new electroluminescent devices. A detailed study of IR spectra allowed us to determine the nature of all the bands, as well as to trace the changes in the frequencies and intensities of infrared absorption at the complexation. This provides additional criteria for establishing the relationship between the structure of the compounds, the nature of complex formation, and their electronic and photophysical properties. Analysis of the Structure of Molecular Complex Zn 2 L 2 and Protonated Ligand H 2 L Optimized structure of the complex Zn 2 L 2 is shown in Fig. 1. All calculated frequencies in the vibration spectrum of the complex are real, indicating that it corresponds to the true global minimum on the potential energy hypersurface of the molecule. DOI: 10.1134/S1070363211110193