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http://elar.urfu.ru/handle/10995/130905
Название: | Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity |
Авторы: | Alcolea, Palafox, M. Belskaya, N. P. Todorov, L. T. Kostova, I. P. |
Дата публикации: | 2023 |
Издатель: | Multidisciplinary Digital Publishing Institute (MDPI) |
Библиографическое описание: | Alcolea Palafox, M, Belskaya, N, Todorov, L & Kostova, I 2023, 'Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity', Antioxidants, Том. 12, № 10, 1872. https://doi.org/10.3390/antiox12101872 Alcolea Palafox, M., Belskaya, N., Todorov, L., & Kostova, I. (2023). Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity. Antioxidants, 12(10), [1872]. https://doi.org/10.3390/antiox12101872 |
Аннотация: | The 1,2,3-triazole derivative 2-(4-chlorophenyl)-5-(pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylic acid with potential anticancer activity was used as a ligand in complex formation with the lanthanum(III) ion. The molecular structure and vibrational spectra of the complex were optimized at three DFT levels, and the scaled IR and Raman spectra were compared to the experimental ones. Several scaling procedures were used. Through a detailed analysis, the structure predicted for the newly synthetized La(III) complex was confirmed by the good accordance of the calculated/experimental IR and Raman spectra. The best DFT method appeared to be M06-2X with the Lanl2mb basis set, followed closely by Lanl2dz. The effect of the lanthanide atom on the molecular structure and atomic charge distribution of the triazole ring was evaluated. The potential free radical scavenging activity of both the ligand and the complex was investigated in several radical-generating model systems. The potential mechanisms of antioxidant action (hydrogen atom transfer (HAT) and single-electron transfer (SET)) were elucidated. © 2023 by the authors. |
Ключевые слова: | 1,2,3-TRIAZOLES ANTIOXIDANT LANTHANUM SCALING VIBRATIONAL ANALYSIS |
URI: | http://elar.urfu.ru/handle/10995/130905 |
Условия доступа: | info:eu-repo/semantics/openAccess cc-by |
Текст лицензии: | https://creativecommons.org/licenses/by/4.0/ |
Идентификатор SCOPUS: | 85175324083 |
Идентификатор WOS: | 001119483800001 |
Идентификатор PURE: | 47594069 |
ISSN: | 2076-3921 |
DOI: | 10.3390/antiox12101872 |
Сведения о поддержке: | BG-RRP-2.004-0004-C01 This study was financed by the European Union-NextGenerationEU, through the National Recovery and Resilience Plan of the Republic of Bulgaria, project no. BG-RRP-2.004-0004-C01. |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
Файлы этого ресурса:
Файл | Описание | Размер | Формат | |
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2-s2.0-85175324083.pdf | 4,71 MB | Adobe PDF | Просмотреть/Открыть |
Лицензия на ресурс: Лицензия Creative Commons