Title of article :
A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes
Author/Authors :
Hamedani, Shahla Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Aghaie, Hossein Department of Chemistry - Science and Research Branch - Islamic Azad University, Tehran , Moradi, Shahram Department of Chemistry - North Tehran Branch - Islamic Azad University, Tehran
Abstract :
In this work, the structural and electronic properties of folic acid molecule on functionalized (7,0)
zigzag single-walled carbon nanotube was studied in gas phase on the basis of density functional
theory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube was
investigated and its quantum molecular descriptors and binding energies were calculated. The DFTB3LYP/
6-311G(d) calculations revealed that the binding energies of single walled carbon nanotube
with folic acid have negative values and decrease with increasing in the number of functionalization.
Keywords :
Carbon nanotube , Folic acid , Density functional theory , Reactivity descriptors
Journal title :
Astroparticle Physics
