Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/19349
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dc.rights.licenseCC0 1.0 Universal*
dc.contributor.authorRadovanovic, Marko D.-
dc.contributor.authorFilipović, Ignjat-
dc.contributor.authorDjukic, Maja-
dc.contributor.authorRistić, Marija-
dc.contributor.authorZlatar, Matija-
dc.contributor.authorMatović, Zoran D.-
dc.date.accessioned2023-11-07T10:35:58Z-
dc.date.available2023-11-07T10:35:58Z-
dc.date.issued2023-
dc.identifier.isbn9788682172024en_US
dc.identifier.urihttps://scidar.kg.ac.rs/handle/123456789/19349-
dc.description.abstractThis study explores the significance of density functional theory (DFT) calculations with relativistic effects for two ethylenediaminetetraacetate (edta) type complexes: trans(O5)- [M(eddadp)]- (M = Rh3+, Co3+). Relativistic effects affect the electronic structure of a molecule and, thus, its chemical and spectroscopic properties. With the use of scalar relativistic corrections (SRZORA), as implemented in the ADF package, with the B3LYP functional, the TZP basis set and the COSMO solvation model, structural analyses show improved predictions for the geometries of both complexes. In the case of the Rh3+ complex, the differences in metal-ligand bond lengths with and without the relativistic effects were small. In the case of the Co3+ complex, the changes in metal-ligand bond lengths due to the relativistic effects were slightly more pronounced. Compared to experimental values, excitation energies are better when including relativistic corrections, especially for the Rh3+ complex. These results indicate the importance of relativistic DFT calculations for heavy element compounds.en_US
dc.language.isoenen_US
dc.publisherUniversity of Kragujevac, Institute for Information Technologiesen_US
dc.rightsinfo:eu-repo/semantics/openAccess-
dc.rights.urihttp://creativecommons.org/publicdomain/zero/1.0/*
dc.source2nd International Conference on Chemo and BioInformatics-
dc.subjectDFTen_US
dc.subjectRelativisticsen_US
dc.subjectZORAen_US
dc.subject[Rh(eddadp)]en_US
dc.subject[Co(eddadp)]en_US
dc.titleRelativistic DFT calculation and their effect on the accuracy of resultsen_US
dc.typeconferenceObjecten_US
dc.description.versionPublisheden_US
dc.identifier.doi10.46793/ICCBI23.653Ren_US
dc.type.versionPublishedVersionen_US
Appears in Collections:Faculty of Science, Kragujevac

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