Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity
Электронный научный архив УРФУ
Информация об архиве | Просмотр оригинала| Поле | Значение | |
| Заглавие |
Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity
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| Автор |
Alcolea, Palafox, M.
Belskaya, N. P. Todorov, L. T. Kostova, I. P. |
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| Тематика |
1,2,3-TRIAZOLES
ANTIOXIDANT LANTHANUM SCALING VIBRATIONAL ANALYSIS |
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| Описание |
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.
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. |
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| Дата |
2024-04-05T16:35:17Z
2024-04-05T16:35:17Z 2023 |
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| Тип |
Article
Journal article (info:eu-repo/semantics/article) |info:eu-repo/semantics/publishedVersion |
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| Идентификатор |
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 2076-3921 Final All Open Access, Gold, Green https://www.scopus.com/inward/record.uri?eid=2-s2.0-85175324083&doi=10.3390%2fantiox12101872&partnerID=40&md5=90283e058bf85bca1df15a56beffe6af https://www.mdpi.com/2076-3921/12/10/1872/pdf?version=1697530768 http://elar.urfu.ru/handle/10995/130905 10.3390/antiox12101872 85175324083 001119483800001 |
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| Язык |
en
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| Права |
Open access (info:eu-repo/semantics/openAccess)
cc-by https://creativecommons.org/licenses/by/4.0/ |
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| Формат |
application/pdf
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| Издатель |
Multidisciplinary Digital Publishing Institute (MDPI)
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| Источник |
Antioxidants
Antioxidants |
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