Open AccessFeasibility of the C60 Fullerene Antioxidant Properties: Study with Density Functional Theory Computer Modeling
Author(s) -
V. A. Chistyakov,
Yu. O. Smirnova,
Igor Alperovich
Publication year - 2021
Publication title -
international journal of mathematics and computers in simulation
Language(s) - English
Resource type - Journals
ISSN - 1998-0159
DOI - 10.46300/9102.2021.15.20
Subject(s) - fullerene , density functional theory , electric field , membrane , chemical physics , chemistry , materials science , computational chemistry , nanotechnology , physics , organic chemistry , biochemistry , quantum mechanics
Fullerene C60 compound was recently found to be a potent anti-oxidant, which may be envisioned as a result of alteration of the inner mitohondria membrane electric potential with protons transport boosted by fullerenes. Here we briefly report on the theoretical test of the very possibility of protons to pass through the surface of C60 fullerene to become confined within latter thus possibly decreasing the transmembrane electric field gradient when fullerene crosses the mitochondria membrane. Quantumchemical calculations within Density Functional Theory are employed as a means of checking described scenario