JOURNAL OF CHILEAN CHEMICAL SOCIETY

Vol 67 No 3 (2024): Journal of The Chilean Chemical Society
Original Research Papers

EXPLORING ARYL-SUBSTITUTED 1,2,3-TRIAZOLES: SYNTHESIS, CHARACTERIZATION, AND THEORETICAL INVESTIGATIONS

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  • Cesar Morales,
  • Cristian Valdebenito,
  • David Moreno da Costa,
  • José Gaete,
  • Alejandro Toro-Labbé,
  • Karina Muñoz-Becerra,
  • Gabriel Abarca
Cesar Morales
Universidad Bernardo O'Higgins
Published June 28, 2025
Keywords
  • 1,2,3-triazoles disubstituted,
  • copper(I)-catalyzed,
  • azide-alkyne cycloaddition,
  • DFT calculations
How to Cite
Morales, C., Valdebenito, C., Moreno da Costa, D., Gaete, J., Toro-Labbé, A., Muñoz-Becerra, K., & Abarca , G. (2025). EXPLORING ARYL-SUBSTITUTED 1,2,3-TRIAZOLES: SYNTHESIS, CHARACTERIZATION, AND THEORETICAL INVESTIGATIONS. Journal of the Chilean Chemical Society, 67(3), 6181-6187. Retrieved from https://jcchems.com/index.php/JCCHEMS/article/view/2718

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Abstract

This study synthesized newly designed 1,2,3-triazoles substituted with aryl groups via Sharpless' copper(I)-catalyzed azide-alkyne cycloaddition. The resulting compounds were extensively characterized using NMR and UV-Vis spectroscopy. Furthermore, theoretical DFT and time-dependent DFT calculations were performed to analyze the structural and electronic properties of these molecules. Computational analysis revealed insights into the electron distribution within these molecules, with the electron-withdrawing or electron-donating nature of the substituents affecting the HOMO-LUMO gap. These findings provide valuable information for tailoring the electronic properties of triazole-containing compounds, making them suitable for various chemical applications and potential coordination with metalloporphyrins.

 

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