Density functional studies of antimony complexes derived from carboxamide ligands
Yükleniyor...
Dosyalar
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Iop Publishing Ltd
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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.
Açıklama
Anahtar Kelimeler
antimony (III) complexes, scale quantum mechanical force field, infrared spectra, DFT, quantum chemical descriptors
Kaynak
Materials Research Express
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
10
Sayı
5
