A DFT study of interaction of folic acid drug on functionalized single-walled Carbon Nanotubes
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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.
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Journal title
volume 11 issue 1
pages 21- 27
publication date 2014-09-01
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