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Ligand Impact on the Charge and Molecular Properties of 1,2, 3-Triazole-Ce(III) Complex With Antioxidant Activity: Structure, Spectroscopy and Relationships
Version 1
: Received: 10 January 2024 / Approved: 10 January 2024 / Online: 10 January 2024 (10:26:53 CET)
How to cite:
Palafox, M.A.; Belskaya, N.; Todorov, L.; Hristova-Avakumova, N.; Kostova, I.P. Ligand Impact on the Charge and Molecular Properties of 1,2, 3-Triazole-Ce(III) Complex With Antioxidant Activity: Structure, Spectroscopy and Relationships. Preprints2024, 2024010798. https://doi.org/10.20944/preprints202401.0798.v1
Palafox, M.A.; Belskaya, N.; Todorov, L.; Hristova-Avakumova, N.; Kostova, I.P. Ligand Impact on the Charge and Molecular Properties of 1,2, 3-Triazole-Ce(III) Complex With Antioxidant Activity: Structure, Spectroscopy and Relationships. Preprints 2024, 2024010798. https://doi.org/10.20944/preprints202401.0798.v1
Palafox, M.A.; Belskaya, N.; Todorov, L.; Hristova-Avakumova, N.; Kostova, I.P. Ligand Impact on the Charge and Molecular Properties of 1,2, 3-Triazole-Ce(III) Complex With Antioxidant Activity: Structure, Spectroscopy and Relationships. Preprints2024, 2024010798. https://doi.org/10.20944/preprints202401.0798.v1
APA Style
Palafox, M.A., Belskaya, N., Todorov, L., Hristova-Avakumova, N., & Kostova, I.P. (2024). Ligand Impact on the Charge and Molecular Properties of 1,2, 3-Triazole-Ce(III) Complex With Antioxidant Activity: Structure, Spectroscopy and Relationships. Preprints. https://doi.org/10.20944/preprints202401.0798.v1
Chicago/Turabian Style
Palafox, M.A., Nadya Hristova-Avakumova and Irena P. Kostova. 2024 "Ligand Impact on the Charge and Molecular Properties of 1,2, 3-Triazole-Ce(III) Complex With Antioxidant Activity: Structure, Spectroscopy and Relationships" Preprints. https://doi.org/10.20944/preprints202401.0798.v1
Abstract
Four models of Ce(III) complexes with four ligands based on a 1,2,3-triazole derivatives were studied at four DFT levels. The effect of different ligands on the atomic charge value on the cerium ion was analyzed. Several relationships were clearly established between this atomic charge and that of the surrounding atoms, as well as with several geometric parameters of the ligand and with the molecular properties of the Ce(III) complex. The experimental IR and Raman spectra of the newly obtained Ce(III) complex with the (pyrrolidin-1-yl)-2H-1,2,3-triazole-4-carboxylate ligand were interpreted based on their comparison to the theoretical scaled ones using the scaling equations determined by two procedures and four DFT levels. Therefore, the structure predicted for the synthesized Ce(III) complex was clearly characterized and confirmed. The potential antioxidant action of Ce(III) complex was elucidated and compared with other Ln(III) complexes in order to find out the differences in their biological activity profiles.
Medicine and Pharmacology, Medicine and Pharmacology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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