Abstract
The 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.
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