First divalent copper complex of a terdentate thiosemicarbazido-pyrazoline derived from 2,4-pentanedione bis(thiosemicarbazone): Synthesis, structural characterisation and antimicrobial in vitro activity assessment

Reaction of 2,4-pentanedione with thiosemicarbazide in 1:2 ratio produces cyclic pyrazoline thiosemicarbazone (H2L2 L2 = C7H12N6S2). The obtained ligand has been characterized by elemental analysis, UV–Visible, FTIR, 1H and 13C NMR. results suggest that the is pyrazolinic form, finally structure confirmed single crystal X-ray diffraction. [(L2•)Cu(SCN)] copper complex prepared reaction H2L2 thiocyanate salt acetates fully diffraction, Hirshfeld surface as well Raman spectroscopies. TGA analysis magnetic measurements were also performed. Single-crystal diffraction reveals a neutral monomer distorted tetrahedral environment. anionic (L2•)− remained form coordinated terdentate (SNS). title from double deprotonation coupled monoelectronic oxidation it may be seen CuII-ligand radical type complex. ion tetra (CuN2S2) two sulfur one nitrogen atoms. new crystallizes monoclinic system C 2/c space group. Full-Potential Linearized Augmented Planewave Method (FLAPW) calculations based on Density-Functional Theory (DFT) principle are performed to shed light both electronic structures well. showed greater activity than its parental against strains phytopathogenic fungus Verticillium dahliae while moderate antibacterial was recorded Agrobacterium tumefaciens Pseudomonas syringae pv. syringae.