ISSN : 0970 - 020X, ONLINE ISSN : 2231-5039
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Abstract

Quantum Investigation (NMR and Electronic Properties) of SWCNT (6, 6) with 5-Fluorouracil as Nano Carrier

Nasim Shadmani

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


Abstract:

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 (σiso and ϭaniso, 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.

Keywords:

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

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