Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2023

Идентификатор DOI: 10.3390/molecules28041569

Аннотация: <jats:p>Gd@C82OxHy endohedral complexes for advanced biomedical applications (computer tomography, cancer treatment, etc.) were synthesized using high-frequency arc plasma discharge through a mixture of graphite and Gd2O3 oxide. The Gd@C82 endohedral complex was isolated by high-efficiency liquid chromatography and consequently oxidized with the formation of a family of Gd endohedral fullerenols with gross formula Gd@C82O8(OH)20. Fourier-transformed infrared (FTIR) spectroscopy was used to study the structure and spectroscopic properties of the complexes in combination with the DFTB3 electronic structure calculations and infrared spectra simulations. It was shown that the main IR spectral features are formed by a fullerenole C82 cage that allows one to consider the force constants at the DFTB3 level of theory without consideration of gadolinium endohedral ions inside the carbon cage. Based on the comparison of experimental FTIR and theoretical DFTB3 IR spectra, it was found that oxidation of the C82 cage causes the formation of Gd@C82O28H20, with a breakdown of the integrity of the parent C82 cage with the formation of pores between neighboring carbonyl and carboxyl groups. The Gd@C82O6(OOH)2(OH)18 endohedral complex with epoxy, carbonyl and carboxyl groups was considered the most reliable fullerenole structural model.</jats:p>

Журнал: Molecules

Выпуск журнала: Т.28, №4

Номера страниц: 1569

ISSN журнала: 14203049

Издатель: MDPI

• Tomilin Felix N. (School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia)
• Artyushenko Polina V. (Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia)
• Shchugoreva Irina A. (Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia)
• Rogova Anastasia V. (Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia)
• Vnukova Natalia G. (School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia)
• Churilov Grigory N. (School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia)
• Shestakov Nikolay P. (School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia)
• Tchaikovskaya Olga N. (Department of Physics, Tomsk State University, Tomsk 634050, Russia)
• Ovchinnikov Sergei G. (School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia)
• Avramov Pavel V. (Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea)

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