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Computational Studies on the Molecule 1-(2-Hydroxyethyl)-5-Fluorouracil in Gas Phase and Aqueous Solution and Prediction of Its Confinement inside Capped Nanotubes
Joint Authors
Ndjaka, J. M. B.
Tchoffo, F.
Tadjouteu Assatse, Y.
Ejuh, G. W.
Source
Advances in Condensed Matter Physics
Issue
Vol. 2019, Issue 2019 (31 Dec. 2019), pp.1-14, 14 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2019-08-04
Country of Publication
Egypt
No. of Pages
14
Main Subjects
Abstract EN
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.
American Psychological Association (APA)
Tadjouteu Assatse, Y.& Ejuh, G. W.& Tchoffo, F.& Ndjaka, J. M. B.. 2019. 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،Vol. 2019, no. 2019, pp.1-14.
https://search.emarefa.net/detail/BIM-1117634
Modern Language Association (MLA)
Tadjouteu Assatse, Y.…[et al.]. 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 No. 2019 (2019), pp.1-14.
https://search.emarefa.net/detail/BIM-1117634
American Medical Association (AMA)
Tadjouteu Assatse, Y.& Ejuh, G. W.& Tchoffo, F.& Ndjaka, J. M. B.. 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. 2019. Vol. 2019, no. 2019, pp.1-14.
https://search.emarefa.net/detail/BIM-1117634
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-1117634