Abstract

Nasim Shadmani

DOI : http://dx.doi.org/10.13005/ojc/330516

Nowadays, the use of nanotube is widely spread in the field of drug delivery. In this work, bind between SWCNT (6, 6) with 5-fluorouracil were investigated using DFT in the gas phase at 298.15K and 1atm. Density function theory parameters were carried out with Gaussian 98 by M062X/6-31G** standard basis set. The NBO analysis and electronic properties have calculated from composites A, B, and C. The calculated magnetic shielding tensor (σ_iso and ϭ_aniso, ppm) studied for C, H, N, F and O nuclei in the active site of for composites A, B, and C. The results are shown composite C more stable than others.

Carbon Nanotube; 5-Fluorouracil; DFT; NBO; NMR

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