MC19 (M = B, Si, Al and Ga) fullerenes: Adsorption mechanisms of 1,4-diformylpiperazine

ALVER Ö., PARLAK C., Ramasami P.

ADSORPTION SCIENCE & TECHNOLOGY, cilt.36, sa.1-2, ss.788-796, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 36 Sayı: 1-2
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1177/0263617417722922
  • Dergi Adı: ADSORPTION SCIENCE & TECHNOLOGY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.788-796
  • Anahtar Kelimeler: C20 fullerene, binding energy, chemical stability, density functional theory, C-20, CARBON, STABILITY, ISOMERS, C-60
  • Anadolu Üniversitesi Adresli: Evet

Özet

Fullerenes and piperazines have been investigated, particularly, in the field of nanoscience and medicinal chemistry. In the present research, besides discussing structural and electronic properties, the most probable interaction mechanisms between C20, B-, Si-, Al-, Ga-doped C20 and 1,4-diformylpiperazine (1,4-dfp) were studied by employing density functional theory (DFT) in both the gas phase and water as the solvent. Stabilities of the investigated complexes were discussed based on the binding energy and electronic properties such as band gap energy, chemical hardness and electrophilicity index. It is found that doped complexes are more stabilized in water compared to the gas phase. However, the interaction between C20 and 1,4-dfp weakens upon the introduction of water as the solvent.