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Effect of lanthanide ions and triazole ligands on the molecular properties, spectroscopy and pharmacological activity

dc.contributor.authorAlcolea Palafox, Mauricio
dc.contributor.authorBelskaya, Nataliya P.
dc.contributor.authorTodorov, Lozan T.
dc.contributor.authorHristova-Avakoumova , Nadya G.
dc.contributor.authorKostova, Irena P.
dc.date.accessioned2024-12-05T08:06:20Z
dc.date.available2024-12-05T08:06:20Z
dc.date.issued2024
dc.description.abstractThe effect of La, Ce, Pr and Nd ions on four Ln(ligand)3 complexes and at three DFT levels of calculation was analyzed. Four ligands were chosen, three of which were based on the 1,2,3-triazole ring. The DFT methods used were B3LYP, CAM-B3LYP and M06-2X. The relationships established were between the geometric parameters, atomic charges, HOMO-LUMO energies and other molecular properties. These comparisons and trends will facilitate the synthesis of new complexes by selecting the ligand and lanthanide ion best suited to the desired property of the complex. The experimental IR and Raman spectra of Ln(2b')3 complexes where Ln = La, Ce, Pr, Nd, Sm, Gd, Dy, Ho and Er ions have been recorded and compared to know the effect of the lanthanide ion on the complex. The hydration in these complexes was also analyzed. Additionally, the effect of the type of coordination center on the ability of an Ln(ligand)3 complex to participate in electron exchange and hydrogen transfer was investigated using two in vitro model systems-DPPH and ABTS.
dc.description.departmentDepto. de Química Física
dc.description.facultyFac. de Ciencias Químicas
dc.description.refereedTRUE
dc.description.sponsorshipUnión Europea
dc.description.statuspub
dc.identifier.citationM. Alcolea Palafox, N.P. Belskaya, L.T. Todorov, N.G. H.-Avakoumova, I.P. Kostova Effect of Lanthanide Ions and Triazole Ligands on the Molecular Properties, Spectroscopy and Pharmacological Activity Section: “Molecular Informatics”, Special Issue: "QSAR and Computational Approaches to Drug Discovery” International J. of Molecular Sciences, 25, 7964 (2024). https://doi.org/10.3390/ijms25147964
dc.identifier.doi10.3390/ijms25147964
dc.identifier.officialurlhttps://doi.org/10.3390/ijms25147964
dc.identifier.relatedurlhttps://pubmed.ncbi.nlm.nih.gov/39063204/
dc.identifier.urihttps://hdl.handle.net/20.500.14352/112112
dc.issue.number14
dc.journal.titleInternational journal of molecular sciences
dc.language.isoeng
dc.relation.projectIDBG-RRP-2.004-0004-C01
dc.rightsAttribution-NonCommercial-NoDerivatives 4.0 Internationalen
dc.rights.accessRightsopen access
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject.cdu544
dc.subject.keywordABTS
dc.subject.keywordDFT methods
dc.subject.keywordDPPH
dc.subject.keywordRaman
dc.subject.keywordInfrared
dc.subject.keywordLanthanide
dc.subject.keywordStructural relationships
dc.subject.ucmCiencias
dc.subject.ucmFísica (Química)
dc.subject.unesco23 Química
dc.titleEffect of lanthanide ions and triazole ligands on the molecular properties, spectroscopy and pharmacological activity
dc.typejournal article
dc.type.hasVersionVoR
dc.volume.number25
dspace.entity.typePublication
relation.isAuthorOfPublication1163c7a4-e779-417f-867c-a6e963e4525e
relation.isAuthorOfPublication.latestForDiscovery1163c7a4-e779-417f-867c-a6e963e4525e

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