Alcolea Palafox, M.; Belskaya, N.P.; Todorov, L.T.; Kostova, I.P. Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity. Antioxidants2023, 12, 1872.
Alcolea Palafox, M.; Belskaya, N.P.; Todorov, L.T.; Kostova, I.P. Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity. Antioxidants 2023, 12, 1872.
Alcolea Palafox, M.; Belskaya, N.P.; Todorov, L.T.; Kostova, I.P. Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity. Antioxidants2023, 12, 1872.
Alcolea Palafox, M.; Belskaya, N.P.; Todorov, L.T.; Kostova, I.P. Structural Study of a La(III) Complex of a 1,2,3-Triazole Ligand with Antioxidant Activity. Antioxidants 2023, 12, 1872.
Abstract
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 lan-thanum(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 calculat-ed-experimental IR and Raman spectra. The best DFT method appears 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. Potential free radical scavenging activity of both, ligand and complex, was investigated in several radical-generating model systems. Potential mechanisms of antioxidant action (hydrogen atom transfer – HAT and single electron transfer - SET) were elucidated.
Medicine and Pharmacology, Medicine and Pharmacology
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