Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes
Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimize...
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| Format: | Article |
| Language: | English |
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Wiley
2019-01-01
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| Series: | Advances in Condensed Matter Physics |
| Online Access: | http://dx.doi.org/10.1155/2019/1706926 |
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| author | Y. Tadjouteu Assatse G. W. Ejuh F. Tchoffo J. M. B. Ndjaka |
| author_facet | Y. Tadjouteu Assatse G. W. Ejuh F. Tchoffo J. M. B. Ndjaka |
| author_sort | Y. Tadjouteu Assatse |
| collection | DOAJ |
| description | Density functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large Eg values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated ∆Gsol values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive. |
| format | Article |
| id | doaj-art-63983633870c4a3ea32ca890d929396a |
| institution | Kabale University |
| issn | 1687-8108 1687-8124 |
| language | English |
| publishDate | 2019-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Advances in Condensed Matter Physics |
| spelling | doaj-art-63983633870c4a3ea32ca890d929396a2025-02-03T01:32:45ZengWileyAdvances in Condensed Matter Physics1687-81081687-81242019-01-01201910.1155/2019/17069261706926Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped NanotubesY. Tadjouteu Assatse0G. W. Ejuh1F. Tchoffo2J. M. B. Ndjaka3University of Yaoundé I, Faculty of Science, Department of Physics, Materials Science Laboratory, P.O. Box 812, Yaoundé, CameroonUniversity of Dschang, IUT Bandjoun, Department of General and Scientific Studies, P.O. Box 134, Bandjoun, CameroonUniversity of Yaoundé I, Faculty of Science, Department of Physics, Materials Science Laboratory, P.O. Box 812, Yaoundé, CameroonUniversity of Yaoundé I, Faculty of Science, Department of Physics, Materials Science Laboratory, P.O. Box 812, Yaoundé, CameroonDensity functional theory (DFT) calculations were performed on a fluorouracil derivative at the B3LYP/6−31+G(d) level. Furthermore, the ONIOM method was performed to investigate the possibility of its confinement inside capped nanotubes. The results found of the structural parameters of the optimized molecule are in good agreement with experimental data. The analysis of thermodynamic properties leads us to predict that the confinement of the studied molecule inside capped nanotubes SWCNT(12,0), SWCNT(14,0), and SWCNT(16,0) is possible. The large Eg values found suggest a good stability for the studied molecule. The predicted nonlinear optical (NLO) properties of the studied molecule are much greater than those of urea. Thereby, it is a good candidate as second-order NLO material. The calculated ∆Gsol values suggest that the studied molecule is more soluble than the 5-FU molecule. The results of quantum molecular descriptors show that the studied molecule is hard electrophile and strongly reactive.http://dx.doi.org/10.1155/2019/1706926 |
| spellingShingle | Y. Tadjouteu Assatse G. W. Ejuh F. Tchoffo J. M. B. Ndjaka Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes Advances in Condensed Matter Physics |
| title | Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes |
| title_full | Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes |
| title_fullStr | Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes |
| title_full_unstemmed | Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes |
| title_short | Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes |
| title_sort | computational studies on the molecule 1 2 hydroxyethyl 5 fluorouracil in gas phase and aqueous solution and prediction of its confinement inside capped nanotubes |
| url | http://dx.doi.org/10.1155/2019/1706926 |
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