Absorption mechanism, structural and electronic properties of MC19 (M = B and Si) fullerenes with 1-acetylpiperazine

ALVER Ö., PARLAK C., Elzagheid M. I., Ramasami P.

ADSORPTION SCIENCE & TECHNOLOGY, cilt.36, sa.1-2, ss.797-804, 2018 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 36 Sayı: 1-2
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1177/0263617417722923
  • Dergi Adı: ADSORPTION SCIENCE & TECHNOLOGY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.797-804
  • Anahtar Kelimeler: C20, density functional theory, binding energy, interaction mechanism, DENSITY, SPECTRA, DERIVATIVES, ADSORPTION, HARDNESS, DFT, CD, CO
  • Anadolu Üniversitesi Adresli: Evet

Özet

The interaction mechanisms of undoped, silicon- and boron-doped C20 fullerenes and 1-acetylpiperazine (1-ap) were investigated. Stability, electronic properties, influence of water on the solubility and stability, molecular parameters, descriptive vibrational bands and nuclear magnetic resonance shielding values are reported. The quantum mechanical calculations were carried out using the M06-2X functional and the 6-31G(d) basis set. It is observed that all the complexes are more stabilized in water compared to the gas phase. The most stable complex was found as silicon-doped fullerene interacting with the carbonyl edge of 1-ap releasing energy of 64.13kcal/mol in water.