Библиографическое описание:Structure and Vibrational Spectroscopy of C82 Fullerenol Valent Isomers: An Experimental and Theoretical Joint Study : научное издание / Felix N. Tomilin [et al.]. - Текст : непосредственный // Molecules. - 2023. - Т.28, №4. - P. 1569. - ISSN 1420-3049, 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>
Держатель оригинала документа:Department of Chemistry, Kyungpook National University, Daegu 41566, Republic of Korea, Department of Physics, Tomsk State University, Tomsk 634050, Russia, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk 660036, Russia, Laboratory for Biomolecular and Medical Technologies, Prof. V.F. Voino-Yasenetsky Krasnoyarsk State Medical University, Krasnoyarsk 660022, Russia, Laboratory for Digital Controlled Drugs and Theranostics, Federal Research Center Krasnoyarsk Scientific Center of the Siberian Branch of the RAS, Krasnoyarsk 660036, Russia, School of Non-Ferrous Metals and Materials Science, Siberian Federal University, Krasnoyarsk 660041, Russia
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