Organocatalytic multicomponent strategy for synthesizing amalgamated triazole-benzimidazole/thiazole scaffolds and comprehensive evaluation of their ab initio behavior

The present study delineates the development of an optimized one-pot methodology for the synthesis of pharmacologically significant fused 1,2,3-triazole derivatives, assisted by the catalytic influence of triethylamine at ambient temperature. Noteworthy attributes of this protocol include excellent yields (up to 94%), ecological compatibility, and sustainability, rendering it advantageous from a synthetic standpoint. Green chemistry facets were integrated into the methodology, affirming its adherence to sustainable synthesis practices and highlighting its environmental friendliness. The characterization of the synthesized compounds was accomplished through comprehensive spectroscopic techniques, encompassing FT-IR, ¹H-NMR,¹³C-NMR, mass spectrometry, and elemental analysis. Furthermore, a quantum computational investigation was conducted employing density functional theory at the B3LYP/6-311G++(d,2p) level to elucidate chemical reactivity parameters. Remarkably, the HOMO–LUMO behavior was examined to ascertain the energy gap and molecular electrostatic potential of the synthesized compounds, thereby offering insights into their electronic structure and reactivity. In addition, a correlation between theoretical predictions and experimental observations were established, enhancing the credibility of the findings. Moreover, the optimized strategies for ¹H-NMR and ¹³C-NMR spectral data acquisition were devised, ensuring robust and reliable spectroscopic characterization of the synthesized compounds.