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Russian Journal of General Chemistry

, Volume 81, Issue 11, pp 2332–2344 | Cite as

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. MinaevaEmail author
  • B. F. Minaev
  • G. V. Baryshnikov
  • T. N. Kopylova
  • R. M. Gadirov
  • N. S. Eremina
Article

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.

Keywords

General Chemistry Benz Electron Absorption Spectrum Polarizable Continuum Model Binuclear Complex 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Ltd. 2011

Authors and Affiliations

  • V. A. Minaeva
    • 1
    Email author
  • B. F. Minaev
    • 1
  • G. V. Baryshnikov
    • 1
  • T. N. Kopylova
    • 2
  • R. M. Gadirov
    • 2
  • N. S. Eremina
    • 2
  1. 1.Khmelnitskii Cherkassy National UniversityCherkassyUkraine
  2. 2.Tomsk State UniversityTomskRussia

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