Conformational and electronic properties of hydroquinone adsorption on C60 fullerenes: Doping atom, solvent and basis set effects

Ergurhan O., PARLAK C., ALVER Ö., ŞENYEL M.

JOURNAL OF MOLECULAR STRUCTURE, cilt.1167, ss.227-231, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1167
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1016/j.molstruc.2018.04.092
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.227-231
  • Anahtar Kelimeler: Hydroquinone, Fullerene, DFT, Solvent effect, Basis set effect, DENSITY-FUNCTIONAL THEORY, DFT, DERIVATIVES, C-60
  • Anadolu Üniversitesi Adresli: Evet

Özet

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. (C) 2018 Elsevier B.V. All rights reserved.