TY - JOUR
T1 - Synthesis, mass spectroscopy detection, and density functional theory investigations of the gd endohedral complexes of c82 fullerenols
AU - Shakirova, Anastasia A.
AU - Tomilin, Felix N.
AU - Pomogaev, Vladimir A.
AU - Vnukova, Natalia G.
AU - Churilov, Grigory N.
AU - Kudryasheva, Nadezhda S.
AU - Tchaikovskaya, Olga N.
AU - Ovchinnikov, Sergey G.
AU - Avramov, Pavel V.
N1 - Publisher Copyright:
© 2021 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2021/5
Y1 - 2021/5
N2 - Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox (OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.
AB - Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox (OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.
KW - Antioxidant activity
KW - Density functional theory
KW - Endohedral fullerenes
KW - Magnetic resonance imaging
KW - Reactive oxygen species
UR - http://www.scopus.com/inward/record.url?scp=85121825113&partnerID=8YFLogxK
U2 - 10.3390/computation9050058
DO - 10.3390/computation9050058
M3 - Article
AN - SCOPUS:85121825113
SN - 2079-3197
VL - 9
JO - Computation
JF - Computation
IS - 5
M1 - 58
ER -