Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R2-phenacylid Derivatives in Vacuum and Dimethylformamide

Four carbanion monosubstituted 4’-aryl-1,2,4-triazol-1-ium-4-R2-phenacylids, used as precursors in obtaining new heterocyclic compounds, and their corresponding derivatives belonging to the C2v point group of symmetry were studied by computational means dimethylformamide (DMF) solutions compared with isolated state. The changes computed parameters induced solvent those molecules analyzed this paper. charge distribution molecular energies HOMO LUMO, electronic states responsible for visible absorption band state achieved DMF spectra. descriptors compounds computed, higher reactivity 4’-aryl-1,2,4-triazol-1-ium-4-R2-phenacylids symmetric was established. obtained results can help researchers obtain heterocycles applications drug industry.