Density Functional Theory Investigation of Silicon Doped Fullerenes and Single Walled Carbon Nanotubes for Detection and Adsorption of Paracetamol
Project no. 22880 · Status: Kapanmış · 2021
Summary
<p>Many carbon products such as fullerene, nanotube, graphene have become indispensable technology materials. In recent years, the carbon nanostructures have gained increasing interest in drug delivery, controlled drug release and sensor applications. Within the scope of the presented project, the interactions between the paracetamol active ingredient, which is the most widely used analgesic (and antipyretic) in the world, and fullerene C60, (1,2-methanofullerene C60)-61-carboxylic acid (C60-CH-COOH) and silicon doped fullerene (SiC59) and single walled carbon nanotubes (Si-SWCNT) are investigated by the density functional theory (DFT; B3LYP and M062X) and quantum theory of atoms in molecules (QTAIM). The 6-31G(d) basis set was applied in the calculations to be performed both in the gas phase and in water. Structural, electronic and nonlinear optical properties of the molecular interactions investigated have been studied in detail. The suitability of the investigated nanosystems in terms of drug delivery and sensor applications has been evaluated by considering the effects of the solvent, method or carbon nanostructure. It is seen that among the investigated structures, silicon doping on the surface of C60 enhanced the adsorption strength of paracetamol and SiC59 appears to be the most suitable sensing and binding agent for the paracetamol molecule in possible sensor and drug delivery applications.</p>