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Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

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Department of Biophysics, School of Engineering Physics and Radio Electronics, School of Petroleum and Gas Engineering, Siberian Federal University, pr. Svobodny 79, 660041 Krasnoyarsk, Russia
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Krasnoyarsk Scientific Center, Kirensky Institute of Physics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50, 660036 Krasnoyarsk, Russia
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Department of Physics, National Research Tomsk State University, Lenina Ave. 36, 634050 Toms, Russia
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Department of Chemistry and Green-Nano Materials Research Center, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, Korea
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Krasnoyarsk Scientific Center, Institute of Biophysics, Siberian Branch, Russian Academy of Sciences, Akademgorodok 50/50, 660036 Krasnoyarsk, Russia
*
Author to whom correspondence should be addressed.
Academic Editor: Karlheinz Schwarz
Received: 16 April 2021 / Revised: 10 May 2021 / Accepted: 12 May 2021 / Published: 17 May 2021
(This article belongs to the Section Computational Chemistry)
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 [email protected]82Ox(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. View Full-Text
Keywords: endohedral fullerenes; density functional theory; antioxidant activity; reactive oxygen species; magnetic resonance imaging endohedral fullerenes; density functional theory; antioxidant activity; reactive oxygen species; magnetic resonance imaging
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MDPI and ACS Style

Shakirova, A.A.; Tomilin, F.N.; Pomogaev, V.A.; Vnukova, N.G.; Churilov, G.N.; Kudryasheva, N.S.; Tchaikovskaya, O.N.; Ovchinnikov, S.G.; Avramov, P.V. Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols. Computation 2021, 9, 58. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050058

AMA Style

Shakirova AA, Tomilin FN, Pomogaev VA, Vnukova NG, Churilov GN, Kudryasheva NS, Tchaikovskaya ON, Ovchinnikov SG, Avramov PV. Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols. Computation. 2021; 9(5):58. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050058

Chicago/Turabian Style

Shakirova, Anastasia A., Felix N. Tomilin, Vladimir A. Pomogaev, Natalia G. Vnukova, Grigory N. Churilov, Nadezhda S. Kudryasheva, Olga N. Tchaikovskaya, Sergey G. Ovchinnikov, and Pavel V. Avramov 2021. "Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols" Computation 9, no. 5: 58. https://0-doi-org.brum.beds.ac.uk/10.3390/computation9050058

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