Density functional theory study on the adsorption of valproic acid to doped fullerenes


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ALVER O., PARLAK C. , ŞENYEL M., RAMASAMİ P.

MAIN GROUP METAL CHEMISTRY, cilt.41, ss.67-71, 2018 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 41
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1515/mgmc-2018-0002
  • Dergi Adı: MAIN GROUP METAL CHEMISTRY
  • Sayfa Sayıları: ss.67-71

Özet

Fullerenes and heteroatom doped fullerenes exhibit high potential as drug delivery agents in sensor technology and medical applications. We investigated, using density functional theory, the possible interaction sites and the nature of interaction, adsorption energy assessments, band gap energy evaluations, charge transfer analyses, and some diagnostic vibrational band assignments for valproic acid (VPA) and aluminum, silicon, and boron decorated fullerene systems. The present research shows that VPA has strong interaction with the doped fullerene cages particularly at its carbonyl edge. Therefore, these doped fullerenes can be suggested as possible drug delivery agents.