Density functional theory study on the adsorption of valproic acid to doped fullerenes
Makaleler > Tam Makale · 2018
Yazarlar: Ozgur ALVER, Cemal PARLAK, Mustafa ŞENYEL, Ponnadurai RAMASAMİ
Main Group Metal Chemistry, SCI Expanded İndekslerine Giren Dergi, Uluslararası, Wos, 2018, cilt 41, ss 67-71
Özet
Abstract 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.