Interaction mechanisms and structural properties of B-, Si-doped C60 fullerenes with 1-formylpiperazine

PARLAK C., ALVER Ö., Ramasami P.

MAIN GROUP METAL CHEMISTRY, cilt.39, sa.5-6, ss.145-150, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 39 Sayı: 5-6
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1515/mgmc-2016-0031
  • Dergi Adı: MAIN GROUP METAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.145-150
  • Anahtar Kelimeler: DFT, electronic properties, fullerenes, surface interaction, DENSITY-FUNCTIONAL THEORY, PIPERAZINE DERIVATIVES, ADSORPTION, SOLUBILITY, ABSORPTION, STABILITY, SPECTRA, BINDING, NMR, DFT
  • Anadolu Üniversitesi Adresli: Evet

Özet

Piperazines and fullerene nanocages are versatile compounds. These are discussed in a wide range of academic work, especially in the field of medicine, and considered for various applications by the pharmaceutical industry. In the present research, the potential interaction mechanisms between B-, Si-doped C60 and 1-formylpiperazine (1-fp) were examined within the framework of density functional theory, along with their optimized molecular structures and electronic properties. The calculated binding energies and various other physical and chemical parameters of 1-fp found in this work in comparison with the Si- and B-doped fullerenes suggest that doping of fullerene nanocage leads to a strong interaction mechanism that alters the chemical and electronic properties of the investigated compounds. This finding can be used as a guide for their further applications.