Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide
Four carbanion monosubstituted 4’-aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylids, used as precursors in obtaining new heterocyclic compounds, and their corresponding derivatives belonging to the <i>C<sub>2v</sub></i> point group of symmetry were studied by c...
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| Format: | Article |
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MDPI AG
2022-10-01
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| Series: | Symmetry |
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| Online Access: | https://www.mdpi.com/2073-8994/14/10/2099 |
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| author | Nicoleta Melniciuc Puica Dan-Gheorghe Dimitriu Gabriela Apreotesei Ana Cezarina Moroșanu Dana-Ortansa Dorohoi |
| author_facet | Nicoleta Melniciuc Puica Dan-Gheorghe Dimitriu Gabriela Apreotesei Ana Cezarina Moroșanu Dana-Ortansa Dorohoi |
| author_sort | Nicoleta Melniciuc Puica |
| collection | DOAJ |
| description | Four carbanion monosubstituted 4’-aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylids, used as precursors in obtaining new heterocyclic compounds, and their corresponding derivatives belonging to the <i>C<sub>2v</sub></i> 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-R<sub>2</sub>-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-R<sub>2</sub>-phenacylids compared with symmetric derivatives was established. The obtained results can help researchers to obtain new heterocycles with applications in the drug industry. |
| first_indexed | 2024-03-09T19:26:58Z |
| format | Article |
| id | doaj.art-93c72c92aa3e4e1b8eacc9aba3f1c77d |
| institution | Directory Open Access Journal |
| issn | 2073-8994 |
| language | English |
| last_indexed | 2024-03-09T19:26:58Z |
| publishDate | 2022-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Symmetry |
| spelling | doaj.art-93c72c92aa3e4e1b8eacc9aba3f1c77d2023-11-24T02:52:22ZengMDPI AGSymmetry2073-89942022-10-011410209910.3390/sym14102099Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and DimethylformamideNicoleta Melniciuc Puica0Dan-Gheorghe Dimitriu1Gabriela Apreotesei2Ana Cezarina Moroșanu3Dana-Ortansa Dorohoi4Faculty of Orthodox Theology, Alexandru Ioan Cuza University, 9 Closca Str., RO-700066 Iasi, RomaniaFaculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, RomaniaFaculty of Machine Manufacturing and Industrial Management, Gheorghe Asachi Technical University, RO-700050 Iasi, RomaniaFaculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, RomaniaFaculty of Physics, Alexandru Ioan Cuza University, 11 Carol I Blvd., RO-700506 Iasi, RomaniaFour carbanion monosubstituted 4’-aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylids, used as precursors in obtaining new heterocyclic compounds, and their corresponding derivatives belonging to the <i>C<sub>2v</sub></i> 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-R<sub>2</sub>-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-R<sub>2</sub>-phenacylids compared with symmetric derivatives was established. The obtained results can help researchers to obtain new heterocycles with applications in the drug industry.https://www.mdpi.com/2073-8994/14/10/20991,2,4-triazol-1-ium-phenacylidscomputed physical-chemical parametersmolecular descriptorsvisible electronic absorption spectra |
| spellingShingle | Nicoleta Melniciuc Puica Dan-Gheorghe Dimitriu Gabriela Apreotesei Ana Cezarina Moroșanu Dana-Ortansa Dorohoi Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide Symmetry 1,2,4-triazol-1-ium-phenacylids computed physical-chemical parameters molecular descriptors visible electronic absorption spectra |
| title | Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide |
| title_full | Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide |
| title_fullStr | Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide |
| title_full_unstemmed | Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide |
| title_short | Computational Study of Some 4’-Aryl-1,2,4-triazol-1-ium-4-R<sub>2</sub>-phenacylid Derivatives in Vacuum and Dimethylformamide |
| title_sort | computational study of some 4 aryl 1 2 4 triazol 1 ium 4 r sub 2 sub phenacylid derivatives in vacuum and dimethylformamide |
| topic | 1,2,4-triazol-1-ium-phenacylids computed physical-chemical parameters molecular descriptors visible electronic absorption spectra |
| url | https://www.mdpi.com/2073-8994/14/10/2099 |
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