Solvent-free synthesis and computational studies of transition metal complexes of the aceto- and thioaceto-acetanilide derivatives

•Synthesis of Ni(II), Co(II), Cu(II) and VO(II) complexes by ball milling.•Spectroscopic characterization by (1H NMR, IR, UV–visible, XRD, MS, ESR).•Studying the geometry of isolated solid compounds by DFT method.•Studying the biological activity of the investigated compounds.

A number of Schiff base complexes of Ni(II), Co(II), Cu(II) and VO(II) with the 3-(2-(ethylcarbamothioyl)hydrazono)-2-(2-(4-nitrophenyl)hydrazono)-N-phenylbutanamide (H2L1) and 3-(2-(ethylcarbamothioyl)hydrazono)-2-(2-(4-nitrophenyl)hydrazono)-N-phenylbutanamide (H2L2) were synthesized by two various techniques (ball milling as well as refluxing). The prepared compounds were interpreted by various spectroscopic techniques. The computational studying was estimated to approve the geometry of the synthesized complexes. Also, the antimicrobial, anti-oxidant and cytotoxic activities screening assay of the tested compounds were estimated.

Graphical abstractMolecular electrostatic potential map for (A) H2L1 and (B) H2L2.Figure optionsDownload full-size imageDownload as PowerPoint slide