Photo from archive.org
Abstract Hydroquinone (HQ) is widely used 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… Click to show full abstract
Abstract Hydroquinone (HQ) is widely used 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 research, sensitivity of silicon or boron doped and undoped fullerenes to the HQ molecule and adsorption energies of HQ interacted fullerene cages and dopant effect on the electronic properties were mainly examined with density functional theory (DFT).M06-2X and B3LYP functionals were used for the gas phase and water media. The effect on the basis sets for the investigated systems was also searched by using 6-31G(d) and ccpvdz basis sets.
Journal Title: Journal of Molecular Structure
Year Published: 2018
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!