Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study

Autor: Dan Gheorghe Dimitriu, Valentina Closca, I. Hurjui, Gabriel Grigore Mariciuc, Dana Ortansa Dorohoi, Nicoleta Puica Melniciuc, Corina Cheptea, Ana Cezarina Morosanu, Mihaela Miron
Rok vydání: 2021
Předmět:
Zdroj: Symmetry
Volume 13
Issue 9
Symmetry, Vol 13, Iss 1656, p 1656 (2021)
ISSN: 2073-8994
DOI: 10.3390/sym13091656
Popis: Four carbanion monosubstituted p-aryl-1,2,4-triazol-1-ium methylids are subjected to a comparative study between their spectral and quantum-mechanical parameters in order to obtain more information about their structural features in hydroxyl solvents as water and ethanol and also on the nature of electronic absorption transitions from the visible range. The quantum mechanical analysis, made by the Spartan’14 program, established a series of molecular parameters of the studied ylids important for their reactivity and for intermolecular interactions with hydroxyl liquids. An extensive solvatochromic study of 1,2,4-triazol-1-ium ylids is impossible due to their limited solubility in liquids. Binary solvent mixtures of water and ethanol with known solvent parameters from the literature were used for this study. The electronic absorption spectra in binary solvents water and ethanol were used to establish the influence of intermolecular interactions on the spectral characteristics of the studied methylids and also on the composition of their first solvation shell in ternary solutions. The difference between the interaction energies in molecular pairs ylid–water and ylid–ethanol was determined based on the statistical cell model applied to the ternary solutions of the type of ylid + water + ethanol. The obtained values are very small due to the hydroxylic nature of the two solvents.
Databáze: OpenAIRE
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