DFT calculations on the interaction and molecular properties ofifosfamide drug with single-walled carbon nanotubes (۷,۷)

This research involved drawing the structures and optimizing the drug molecule ifosfamide and asingle-walled carbon nanotube (۷,۷) using Gaussian۰۹, GaussView, and Nanotube Modelersoftware. By employing Density Functional Theory (DFT) and the ۶-۳۱G basis set, we examined theinteraction of the drug molecule ifosfamide with the surface of the carbon nanotube from variousangles. Additionally, we calculated physical properties such as ionization potential, chemicalpotential, electron affinity, hardness, softness, and the gap between the Highest Occupied MolecularOrbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) of the drug molecule bothbefore and after placement on the nanotubes. The results obtained indicate that when the drugmolecule ifosfamide is placed inside and on the outer surface of the carbon nanotube (۷,۷), the gapenergy of the carbon nanotube decreases.

کلیدواژه ها:

Gaussian ، DFT ، Carbon Nanotube ، ifosfamide ، molecular properties