Structural and topological analysis of thiosemicarbazone-based metal complexes: computational and experimental study of bacterial biofilm inhibition and antioxidant activity.

ABSTRACT: The structural and electronic behavior of thiosemicarbazone (TSC)-based metal complexes of Mn (II), Fe (II), and Ni (II) have been investigated. The synthesized metal complexes were characterized using elemental analysis, magnetic susceptibility, molar conductivity, FTIR, and UV-Vis spectroscopy, the computational path helped with further structural investigation. The solubility test on the TSC and its complexes revealed their solubility in most organic solvents. DFT computational analysis was performed, and quantum reactivity parameters of the octahedral optimized complexes were calculated to describe the reactivity via the stability states of the synthesized complexes. FMOs map was generated to confirm similar findings and MEP analysis was applied to elaborate the important electrophilic

SUBMITTER: El-Sayed DS 

PROVIDER: S-EPMC11762858 | biostudies-literature | 2025 Jan

REPOSITORIES: biostudies-literature