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 oftriazole-containing compounds, making them suitable for various chemical applications and potential coordination with metalloporphyrins.