Synthesis, Characterization, Computational Studies and Biological Potency of Novel Zn(II) and Pb(II) Complexes of Carbothioamide Derivative

Novel series of Zn2+ and Pb2+ complexes derived from (Z)-2-(2-oxoindolin-3-ylidene)-N-phenylhydrazine-1-carbothioamide (H2L1) .IR,UV-vis, thermal (TGA DrTGA), and elemental (CHN) analyses were used to synthesize and analyze Zn2+ and Pb2+ complexes . DMol3 tool of the material studio program was utilized to obtain the optimized structures of the H2L1 ligand besides the prepared complexes. In both complexes, the ligand acts as a mononegative ONS tridentate. HOMO, LUMO, bond angles, bond lengths, and dipole moment were computed from the modeling studies to validate the geometry of the ligand beside that its studied chelates. They estimated the different kinetic and thermodynamic parameters using Horowitz–Metzger and Coats–Redfern methods. The thermal analyses demonstrated both thermal decomposition occurred for the metal chelates and the kind of water molecules that are a part of them. Finally, the antioxidant and antimicrobial studies of the tested chelates were also evaluated.