Document Type : Original Article
Authors
1
Department of Chemical Engineering, Science and Research Branch, Islamic Azad University, Tehran, Iran.
2
Department of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran, Iran.
10.22034/ijche.2024.420616.1359
Abstract
In recent years, structures such as nanotubes, fullerenes, graphenes, etc., have attracted attention due to their electronic properties, which means that they can be used in drug delivery. Folic acid anemia has harmful effects on growth and defects in the fetus. In this research, the optimal absorption of folic acid in the human body has been investigated using the methods of quantum mechanical calculations, density functional theory and the nature of the non-bonded interaction of folic acid with the nitride tube. It is also a study of the theory of the structure of tube-nitride nanotubes using the density subordination method (B3LYP) and the 6-31G* basis set. After optimizing the structures, the energy of reacting orbitals, vibrational frequencies, ground state thermodynamic functions, density of electron levels have been investigated and studied. According to the obtained results, the energy level of HOMO and LUMO in the most optimal and stable state with transfer charge (eV) of 2.16 is a suitable choice for folic acid sensor or detector. The energy level gap of aluminum-nitride nanotube structure is 4.32 (eV), after the absorption of folic acid molecule, the energy level gap has decreased, which shows that the structure is chemically active. Finally, according to the obtained results, the aluminum-nitride nanotube structure is a suitable carrier for the folic acid molecule.
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