Structural, spectral and DFT studies of N-ethyl-2-(4-(phenylamino)-4-thioxobutan-2-ylidene)hydrazinecarbothioamide complexes synthesized by ball milling

• Ball milling synthesis.
• Thiosemicarbazone complexes.
• Spectroscopic characterization.
• DFT studies.
• Antimicrobial activity.

Thiosemicarbazone complexes of Ni(II), Co(II), Cu(II) and VO(II) with the N-ethyl-2-(4-(phenylamino)-4-thioxobutan-2-ylidene)hydrazinecarbothioamide (H2L) containing hard-soft NS donor sites were prepared by two different methods, the first was by ball milling as a green strategy and the second was by refluxing as the traditional method. The isolated solid compounds were elucidated by elemental analysis, spectroscopy (1H NMR, IR, UV–visible, ESR, MS spectra), and physical measurements (magnetic susceptibility and molar conductance). IR spectra suggested that the H2L behaved as a neutral or mononegative bidentate ligand depending on the method used. The room temperature solid state ESR spectra of the Cu(II) complex showed dx2-y2dx2-y2 as a ground state, suggesting tetragonally distorted octahedral geometry around Cu(II) center. The DFT was evaluated to confirm the geometry of the investigated compounds. Also, the antimicrobial activity of all compounds was studied using a wide spectrum of bacterial and fungal strains.

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