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

PARLAK C., ALVER Ö., Ramasami P.

MAIN GROUP METAL CHEMISTRY, vol.39, no.5-6, pp.145-150, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 5-6
  • Publication Date: 2016
  • Doi Number: 10.1515/mgmc-2016-0031
  • Journal Name: MAIN GROUP METAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.145-150
  • Keywords: DFT, electronic properties, fullerenes, surface interaction, DENSITY-FUNCTIONAL THEORY, PIPERAZINE DERIVATIVES, ADSORPTION, SOLUBILITY, ABSORPTION, STABILITY, SPECTRA, BINDING, NMR, DFT
  • Anadolu University Affiliated: Yes

Abstract

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.