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 wПоказать полностьюere 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