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Keywords = 1,2,4-triazol-1-ium-phenacylids

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14 pages, 2933 KiB  
Article
Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R2-phenacylid Derivatives in Vacuum and Dimethylformamide
by Nicoleta Melniciuc Puica, Dan-Gheorghe Dimitriu, Gabriela Apreotesei, Ana Cezarina Moroșanu and Dana-Ortansa Dorohoi
Symmetry 2022, 14(10), 2099; https://doi.org/10.3390/sym14102099 - 8 Oct 2022
Viewed by 1680
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue A Themed Issue Dedicated to First Nobel Chemist Professor Jacobus H. van 't Hoff)
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22 pages, 4107 KiB  
Article
Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study
by Dana Ortansa Dorohoi, Dan Gheorghe Dimitriu, Ana Cezarina Morosanu, Nicoleta Puica Melniciuc, Ion Hurjui, Mihaela Miron, Gabriel Grigore Mariciuc, Valentina Closca and Corina Cheptea
Symmetry 2021, 13(9), 1656; https://doi.org/10.3390/sym13091656 - 8 Sep 2021
Cited by 5 | Viewed by 1917
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Quantum Chemistry)
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16 pages, 5905 KiB  
Article
Solvatochromic Study of Two Carbanion Monosubstituted 4-Tolyl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures
by Dana Ortansa Dorohoi, Dan-Gheorghe Dimitriu, Mihaela Maria Dulcescu-Oprea, Ana Cezarina Morosanu, Nicoleta Puica-Melniciuc, Elena Ardelean, Antonina Gritco-Todirascu and Corina Cheptea
Molecules 2021, 26(13), 3910; https://doi.org/10.3390/molecules26133910 - 26 Jun 2021
Cited by 3 | Viewed by 2348
Abstract
Two 4-tolyl-1,2,4-triazol-1-ium methylids, namely 4-tolyl-1,2,4-triazol-1-ium-phenacylid and 4-tolyl-1,2,4-triazol-1-ium-4′-nitro-phenacylid, are studied from solvatochromic point of view in binary solvent mixtures of water with ethanol and water with methanol. The contributions (expressed in percent) of the universal and specific interactions are separated from the spectral shifts [...] Read more.
Two 4-tolyl-1,2,4-triazol-1-ium methylids, namely 4-tolyl-1,2,4-triazol-1-ium-phenacylid and 4-tolyl-1,2,4-triazol-1-ium-4′-nitro-phenacylid, are studied from solvatochromic point of view in binary solvent mixtures of water with ethanol and water with methanol. The contributions (expressed in percent) of the universal and specific interactions are separated from the spectral shifts recorded in the visible range for each composition of the binary solvent mixture. The essential role of the orientation and induction interactions in the studied solutions was demonstrated. Based on the statistic cell model of the binary solvent mixture solutions, the difference between the formation energies of ylid-water and ylid-alcohol complexes is estimated. The composition of the ylid’s first solvation shell was also established using the model of the binary solvent mixture solutions. The results obtained from the statistical cell model were compared with those obtained by using the Suppan’s model, resulting a good agreement. Full article
(This article belongs to the Special Issue Molecular Spectroscopy and Molecular Structure: Commemorative Issue in Honor of Professor Austin J. Barnes on Occasion of his 75th Birthday)
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