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Вид документа : Статья из журнала
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Автор(ы) : 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.
Заглавие : Synthesis, mass spectroscopy detection, and density functional theory investigations of the Gd endohedral complexes of C82 fullerenols
Коллективы : RFBRRussian Foundation for Basic Research (RFBR) [18-29-19003 MK]; Russian Ministry of Science and EducationMinistry of Education and Science, Russian Federation [0721-2020-0033]; Collaborative NRF-RFBR grant (Korean) [NRF-2019K2A9A1A06100125]; Collaborative NRF-RFBR grant (Russian) [19-53-51005 NIFa RFFI-Korea]; NRF [2021R1A2C1010455]
Место публикации : Computation. - 2021. - Vol. 9, Is. 5. - Ст.58. - ISSN 2079-3197(eISSN), DOI 10.3390/computation9050058
Примечания : Cited References: 41. - The experimental results were funded by RFBR project No. 18-29-19003 MK. The quantum chemical study was funded by project 0721-2020-0033 of the Russian Ministry of Science and Education. The collaboration and coordination of Russian and Korean teams was supported by Collaborative NRF-RFBR grant (Korean ID: NRF-2019K2A9A1A06100125; Russian ID: Project No. 19-53-51005 NIFa RFFI-Korea) and NRF 2021R1A2C1010455 grant
Предметные рубрики: ZETA VALENCE QUALITY
BIOLOGICAL-ACTIVITY
BASIS-SETS
TOXICITY
Аннотация: 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.
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