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


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PARLAK C. , Alver O., RAMASAMİ P.

MAIN GROUP METAL CHEMISTRY, cilt.39, ss.145-150, 2016 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 39
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1515/mgmc-2016-0031
  • Dergi Adı: MAIN GROUP METAL CHEMISTRY
  • Sayfa Sayısı: ss.145-150

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.