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

Autor: Nicoleta Melniciuc Puica, Dan-Gheorghe Dimitriu, Gabriela Apreotesei, Ana Cezarina Moroșanu, Dana-Ortansa Dorohoi
Jazyk: angličtina
Rok vydání: 2022
Předmět:
Zdroj: Symmetry, Vol 14, Iss 10, p 2099 (2022)
Druh dokumentu: article
ISSN: 14102099
2073-8994
DOI: 10.3390/sym14102099
Popis: 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 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.
Databáze: Directory of Open Access Journals
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