Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.3390/computation9050058

Ключевые слова: endohedral fullerenes, density functional theory, antioxidant activity, reactive oxygen species, magnetic resonance imaging

Аннотация: Gd endohedral complexes of C-82 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.

Журнал: COMPUTATION

Выпуск журнала: Vol. 9, Is. 5

Номера страниц: 58

ISSN журнала: 20793197

Место издания: BASEL

Издатель: MDPI

• Shakirova Anastasia A. (Siberian Fed Univ, Dept Biophys, Sch Engn Phys & Radio Elect, Sch Petr & Gas Engn, Pr Svobodny 79, Krasnoyarsk 660041, Russia)
• Tomilin Felix N. (Siberian Fed Univ, Dept Biophys, Sch Engn Phys & Radio Elect, Sch Petr & Gas Engn, Pr Svobodny 79, Krasnoyarsk 660041, Russia; Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk Sci Ctr, Akad Gorodok 50, Krasnoyarsk 660036, Russia)
• Pomogaev Vladimir A. (Natl Res Tomsk State Univ, Dept Phys, Lenina Ave 36, Toms 634050, Russia; Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea; Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea)
• Vnukova Natalia G. (Siberian Fed Univ, Dept Biophys, Sch Engn Phys & Radio Elect, Sch Petr & Gas Engn, Pr Svobodny 79, Krasnoyarsk 660041, Russia; Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk Sci Ctr, Akad Gorodok 50, Krasnoyarsk 660036, Russia)
• Churilov Grigory N. (Siberian Fed Univ, Dept Biophys, Sch Engn Phys & Radio Elect, Sch Petr & Gas Engn, Pr Svobodny 79, Krasnoyarsk 660041, Russia; Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk Sci Ctr, Akad Gorodok 50, Krasnoyarsk 660036, Russia)
• Kudryasheva Nadezhda S. (Siberian Fed Univ, Dept Biophys, Sch Engn Phys & Radio Elect, Sch Petr & Gas Engn, Pr Svobodny 79, Krasnoyarsk 660041, Russia; Russian Acad Sci, Siberian Branch, Inst Biophys, Krasnoyarsk Sci Ctr, Akad Gorodok 50-50, Krasnoyarsk 660036, Russia)
• Tchaikovskaya Olga N. (Natl Res Tomsk State Univ, Dept Phys, Lenina Ave 36, Toms 634050, Russia)
• Ovchinnikov Sergey G. (Siberian Fed Univ, Dept Biophys, Sch Engn Phys & Radio Elect, Sch Petr & Gas Engn, Pr Svobodny 79, Krasnoyarsk 660041, Russia; Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk Sci Ctr, Akad Gorodok 50, Krasnoyarsk 660036, Russia)
• Avramov Pavel V. (Kyungpook Natl Univ, Dept Chem, 80 Daehak Ro, Daegu 41566, South Korea; Kyungpook Natl Univ, Green Nano Mat Res Ctr, 80 Daehak Ro, Daegu 41566, South Korea)

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