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:
journal of physical & theoretical chemistryISSN
volume 11
issue 1 2014
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