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Theoretical investigation of some 1,2,4-triazole-based molecules synthetized

  • Zeynep Şilan Turhan EMAIL logo and Figen Tenlįk
Published/Copyright: July 4, 2022
Zeitschrift für Physikalische Chemie
From the journal Zeitschrift für Physikalische Chemie Volume 236 Issue 10

Abstract

In this study, theoretical calculations were made and interpreted to obtain chemical, nonlinear optical properties and antibacterial activity parameters of 14 registered heterocyclic 4, 5-dihydro-1H-1, 2, 4-triazole-5-one derivatives in the literature. For this purpose, first of all, 14 compounds registered in the literature and two main structures were optimized to find the minimum energy and the most stable structure by using the “B3LYP/6-311++G (d, p)” methods. HOMO–LUMO energies calculated from these optimized structures, energy differences and chemical parameters derived from HOMO–LUMO energies (I; Ionization potential, A; electron affinity, ΔE; Energy Gap, χ; electronegative σ; molecular softness, ω; Electrophilic Index, ε; Nucleophilic Index, μ; Chemical Potential) values were determined. In addition to chemical parameters, polar calculations were made for nonlinear optical properties, and it was evaluated whether the compounds could be optical materials. Finally, the antimicrobial properties of the molecules were calculated theoretically and compared with the experimental results by calculating the volume.

Keywords: 4, 5-dihydro-1H-1, 2, 4-triazole-5-one; antibacterial properties; chemical parameters; density functional theory (DFT); electronic properties; non-linear optical properties
Corresponding author: Zeynep Şilan Turhan, Department of Biochemistry, Faculty of Science and Literature Igdır University, 76000 Igdır, Türkiye, E-mail:

Acknowledgements

The authors express gratitude to the Yuzuncu Yıl University and Prof. Dr. Selçuk GÜMÜŞ for where this work was carried out.

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: None declared.

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-11-06
Accepted: 2022-06-08
Published Online: 2022-07-04
Published in Print: 2022-10-26

© 2022 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/zpch-2021-3162
Keywords for this article
4, 5-dihydro-1H-1, 2, 4-triazole-5-one; antibacterial properties; chemical parameters; density functional theory (DFT); electronic properties; non-linear optical properties

Articles in the same Issue

  1. Frontmatter
  2. Original Papers
  3. Combine merits of both sacrificial and impressed current cathodic protection in one system to mitigate chloride-induced corrosion in reinforcement concrete
  4. Differences in perchlorate adsorption to azobenzene monolayers on gold formed from thioacetate and thiol precursors
  5. Adsorption kinetics for the removal of toxic Congo red dye by polyaniline and citrus leaves as effective adsorbents
  6. Ionizing radiation based advanced oxidation process for reactive orange 122 dye degradation and kinetics studies
  7. Molecular interaction studies on the binding ability of hydrated zinc sulphate with aqueous solution of ascorbic acid at different temperatures
  8. Theoretical investigation of some 1,2,4-triazole-based molecules synthetized
  9. Review Article
  10. Heterogeneous nanocatalyst for biodiesel fuel production: bench scale from waste oil sources
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