Density functional studies of antimony complexes derived from carboxamide ligands

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dc.authoridCatikkas, Berna/0000-0002-0566-5015
dc.contributor.authorCatikkas, Berna
dc.date.accessioned2024-09-18T19:54:34Z
dc.date.available2024-09-18T19:54:34Z
dc.date.issued2023
dc.departmentHatay Mustafa Kemal Üniversitesien_US
dc.description.abstractThe anti-leishmanial activity of antimony (III) complexes [1a-3a] bearing carboxamide ligands has been reported in the literature. In this study, a complete assignment of the vibrational spectra of these complexes was performed using the Scaled Quantum Mechanics Force Field (SQMFF) methodology in the solid phase at the DFT/ B3LYP/ LanL2DZ level. Quantum chemical descriptors (FMO, hardness, softness, etc) of these complexes were calculated to investigate the relationship between the calculated descriptors and their anti-leishmanial activities. As the softness of the complexes increased, the anti-leishmanial activity also increased. No correlation was found between the vibrational frequencies of the complexes and anti-leishmania activity.en_US
dc.description.sponsorshipResearch Foundation of Hatay Mustafa Kemal University [16861]en_US
dc.description.sponsorshipThis study was supported by the Research Foundation of Hatay Mustafa Kemal University Project No: 16861. I would like to thank Gazi University for providing Gaussian 09 and Scaled Quantum Mechanic Program Software. The numerical calculations reported in this paper were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources).en_US
dc.identifier.doi10.1088/2053-1591/acd2ac
dc.identifier.issn2053-1591
dc.identifier.issue5en_US
dc.identifier.scopus2-s2.0-85159555338en_US
dc.identifier.scopusqualityQ2en_US
dc.identifier.urihttps://doi.org/10.1088/2053-1591/acd2ac
dc.identifier.urihttps://hdl.handle.net/20.500.12483/7804
dc.identifier.volume10en_US
dc.identifier.wosWOS:000987867600001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherIop Publishing Ltden_US
dc.relation.ispartofMaterials Research Expressen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectantimony (III) complexesen_US
dc.subjectscale quantum mechanical force fielden_US
dc.subjectinfrared spectraen_US
dc.subjectDFTen_US
dc.subjectquantum chemical descriptorsen_US
dc.titleDensity functional studies of antimony complexes derived from carboxamide ligandsen_US
dc.typeArticleen_US

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