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 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 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 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.