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

W. Abo El-Ata, Asmaa; M. El-Gamil, Mohammed; M. Abozeid, Samira; M. Abu El-Reash, Gaber

doi:10.21608/mjcc.2025.415336

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

Document Type : Original Article

Authors

¹ 1Department of Chemistry, Faculty of Science, Mansoura University

² 2Department of Toxic and Narcotic Drug, Forensic Medicine, Mansoura Laboratory, Medico legal Organization, Ministry of Justice, Mansoura

³ Chemistry Department, Faculty of Science, New Mansoura University, New Mansoura City

⁴ Department of Chemistry, Faculty of Science, Mansoura University

10.21608/mjcc.2025.415336

Abstract

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.

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