Interaction between doped C 60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation
Articles > Article · 2018
Authors: Ozgur Alver, Cemal PARLAK, Ponnadurai RAMASAMİ, Mustafa Senyel
Main Group Metal Chemistry, Journal Indexed in SCI Expanded, International, WoS, 2018, vol 41, pp 63-66
Summary
Abstract Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In this work, Si- or Al-doped C 60 fullerenes and their interactions with piperazine-2,3,5,6-tetraone (ppto) molecule and some important structural or electronic properties were examined using the density functional theory (DFT). Results indicate that doped C 60 fullerenes might be used to diagnose the presence of ppto as delivery vehicle and sensor because of their high adsorption energies and change of band gap energies.