Catikkas, Berna2024-09-182024-09-1820232053-1591https://doi.org/10.1088/2053-1591/acd2achttps://hdl.handle.net/20.500.12483/7804The 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.eninfo:eu-repo/semantics/openAccessantimony (III) complexesscale quantum mechanical force fieldinfrared spectraDFTquantum chemical descriptorsArticle10510.1088/2053-1591/acd2ac2-s2.0-85159555338Q2WOS:000987867600001Q3