Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study
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 el...
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| Format: | Article |
| Language: | English |
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MDPI AG
2021-09-01
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| Series: | Symmetry |
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| Online Access: | https://www.mdpi.com/2073-8994/13/9/1656 |
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| author | Dana Ortansa Dorohoi Dan Gheorghe Dimitriu Ana Cezarina Morosanu Nicoleta Puica Melniciuc Ion Hurjui Mihaela Miron Gabriel Grigore Mariciuc Valentina Closca Corina Cheptea |
| author_facet | Dana Ortansa Dorohoi Dan Gheorghe Dimitriu Ana Cezarina Morosanu Nicoleta Puica Melniciuc Ion Hurjui Mihaela Miron Gabriel Grigore Mariciuc Valentina Closca Corina Cheptea |
| author_sort | Dana Ortansa Dorohoi |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-03-10T07:11:08Z |
| format | Article |
| id | doaj.art-faea21de8d544c66a79518b14ff817b7 |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-10T07:11:08Z |
| publishDate | 2021-09-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-faea21de8d544c66a79518b14ff817b72023-11-22T15:28:03ZengMDPI AGSymmetry2073-89942021-09-01139165610.3390/sym13091656Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral StudyDana Ortansa Dorohoi0Dan Gheorghe Dimitriu1Ana Cezarina Morosanu2Nicoleta Puica Melniciuc3Ion Hurjui4Mihaela Miron5Gabriel Grigore Mariciuc6Valentina Closca7Corina Cheptea8Faculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., 700506 Iasi, RomaniaFaculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., 700506 Iasi, RomaniaFaculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., 700506 Iasi, RomaniaFaculty of Orthodox Theology, Alexandru Ioan Cuza University, 6 Closca Str., 700066 Iasi, RomaniaFaculty of Medicine, “Grigore T. Popa” University of Medicine and Pharmacy, 16 Universitatii Str., 700115 Iasi, RomaniaFaculty of Medicine, “Grigore T. Popa” University of Medicine and Pharmacy, 16 Universitatii Str., 700115 Iasi, RomaniaFaculty of Medicine, “Grigore T. Popa” University of Medicine and Pharmacy, 16 Universitatii Str., 700115 Iasi, RomaniaDepartment of Science, “Eudoxiu Hurmuzachi” National College, 5 Calea Bucovinei Str., 725400 Radauti, RomaniaDepartment of Biomedical Sciences, Faculty of Medical Bioengineering, “Grigore T. Popa” University of Medicine and Pharmacy, 9-13 M. Kogalniceanu Str., 700454 Iasi, RomaniaFour 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.https://www.mdpi.com/2073-8994/13/9/1656p-phenyl-1,2,4-triazol-1-ium phenacylidsp-tolyl-1,2,4-triazol-1-ium phenacylidselectronic absorption spectrawater + ethanol binary solventintermolecular interaction energy |
| spellingShingle | Dana Ortansa Dorohoi Dan Gheorghe Dimitriu Ana Cezarina Morosanu Nicoleta Puica Melniciuc Ion Hurjui Mihaela Miron Gabriel Grigore Mariciuc Valentina Closca Corina Cheptea Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study Symmetry p-phenyl-1,2,4-triazol-1-ium phenacylids p-tolyl-1,2,4-triazol-1-ium phenacylids electronic absorption spectra water + ethanol binary solvent intermolecular interaction energy |
| title | Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study |
| title_full | Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study |
| title_fullStr | Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study |
| title_full_unstemmed | Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study |
| title_short | Some Aryl-1,2,4-triazol-1-ium Phenacylids in Binary Hydroxyl Solvent Mixtures. Computational and Spectral Study |
| title_sort | some aryl 1 2 4 triazol 1 ium phenacylids in binary hydroxyl solvent mixtures computational and spectral study |
| topic | p-phenyl-1,2,4-triazol-1-ium phenacylids p-tolyl-1,2,4-triazol-1-ium phenacylids electronic absorption spectra water + ethanol binary solvent intermolecular interaction energy |
| url | https://www.mdpi.com/2073-8994/13/9/1656 |
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