Computational Study of Some 4'-Aryl-1,2,4-triazol-1-ium-4-R 2 -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 C_2v point group of symmetry were studied by computational means in dimethylformamide (DMF) solutions compared with their isolated state. The changes in the computed parameters induced by the solvent compared with those of the isolated molecules were analyzed in this paper. The charge distribution and the molecular energies in the HOMO and LUMO, the electronic states responsible for the visible absorption band of 4'-aryl-1,2,4-triazol-1-ium-4-R₂-phenacylids, in their isolated state and in solutions achieved in DMF were computed and compared with the visible electronic absorption spectra. The molecular descriptors of the studied compounds were computed, and the higher reactivity of the carbanion monosubstituted 4'-aryl-1,2,4-triazol-1-ium-4-R₂-phenacylids compared with symmetric derivatives was established. The obtained results can help researchers to obtain new heterocycles with applications in the drug industry. [ABSTRACT FROM AUTHOR]