Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7807082 | Journal of Molecular Structure | 2018 | 26 Pages |
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Orkun Ergürhan, Cemal Parlak, Ãzgür Alver, Mustafa Åenyel,