A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes
محورهای موضوعی : Journal of Physical & Theoretical Chemistry
Shahla Hamedani
1
(-)
Hossein Aghaie
2
(-)
Shahram Moradi
3
(-)
کلید واژه: Carbon nanotube, Folic Acid, Density functional theory, Reactivity descriptors,
چکیده مقاله :
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 functionaltheory (DFT). Furthermore, covalent interaction of folic acid with single-walled carbon nanotube wasinvestigated 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 nanotubewith folic acid have negative values and decrease with increasing in the number of functionalization.
