Orbital - Vol. 13 No. 1 - January-March 2021
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Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives

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  • Radia Mahboub
Radia Mahboub
Department of Chemistry, Faculty of Sciences, University of Tlemcen
Graphical abstract
Published March 30, 2021
Keywords
  • 1,2,4-Triazole,
  • Tautomeric conformations,
  • Methylthioether,
  • Theoretical calculations
How to Cite
(1)
Mahboub, R. Theoretical Study of Tautomeric Conformations for 1,2,4-Triazole Derivatives. Orbital: Electron. J. Chem. 2021, 13, 33-38.

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Abstract

We have performing theoretical calculations of the 1,2,4-triazole derivatives using DFT B3LYP method to study the tautomeric conformations of 1,2,4-triazole-3-thiol (TL 2A and TL 2C) and 1,2,4-triazole-3-thione (TL 2B) derivatives. Then, we compare the obtained results to methyltriazole thioether (MTE 1). The full geometry optimizations were carried out using 6-31G basis set. The frontier orbital energy, atomic net charges were discussed.

DOI: http://dx.doi.org/10.17807/orbital.v13i1.1582

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