A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes

Subject Areas : Journal of Physical & Theoretical Chemistry

Shahla  Hamedani ¹ (-)
Hossein  Aghaie ² (-)
Shahram  Moradi ³ (-)

Received: 2014-09-05 Accepted : 2014-09-05 Published : 2014-09-01

Keywords: Carbon nanotube, Folic Acid, Density functional theory, Reactivity descriptors,

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 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.