Investigation of interaction of hydroquinone molecule with pristine and doped fullerenes by quantum mechanical methods

Hydroquinone (HQ) is widely used in different fields as a reducing agent with well-known antioxidant properties. The interaction with pristine and doped fullerenes seems to have a promising research field particularly for the drug delivery and sensor applications. In this thesis, interaction of the hydroquinone molecule with pristine and boron and silicon doped fullerenes has been studied by density functional theory (DFT). Structural properties and bonding or adsorption energies of the investigated molecular systems as well as their electronic and non-linear optical properties. The systems were also investigated by infrared (IR) and nuclear magnetic resonance (NMR) spectroscopy. The conformational effect of hydroquinone on these investigated properties in the interaction have also been searched. All results have been discussed to consider properties of drug delivery and sensor applications. Results show that bounding energies and conformation are dependent on solvent. It was also observed that the doped atoms affect the binding energies and optic, electronic and spectroscopic properties. Doped fullerenes may be shown as candidates for the controlled transport of hydroquinone in the body. Pristine and boron doped fullerenes in the gas phase and water are suitable for sensor applications correspondingly. Keywords: Hydroquinone, Fullerene, Density Functional Theory, Drug Delivery, Sensor.