Synthesis, X‐ray Structure Investigation, Hirshfeld Surface Analysis and Theoretical Calculations of Metal Complexes on the Base of 2‐Aminobenzoxazole

Abstract The mixed‐ligand complexes of Co, Cu, and Cd with 2‐aminobenzoxazole (2AB) and Cl (complex 1 ), 2AB and acetic acid (complex 2 ), as well as 2AB and iodine (complex 3 ) have been synthesized, and their X‐ray structures are determined. In all three compounds, coordination takes place through the oxazole N atom in a monodentate fashion. The structures of all metal complexes are tetrahedral and displayed by identical formula [M(2AB) 2 (Al) 2 ], where M is Co, Cu, or Cd, while Al is auxiliary ligand Cl, acetic acid, or I. According to Hirshfeld surface analysis, significant molecular interactions are H⋯H ones, while second and third‐type main contacts are from X⋯H (X = Halogens) and C⋯H/H⋯C interactions; that is, in all three complexes intermolecular interactions between molecules are mostly hydrophobic. Computational studies of complexes 1 , 2, and 3 refined and confirmed the experimental geometric parameters. The electrical properties and charge transfer within the complexes have been explained via frontier molecular orbital (FMO) investigation. Chemically active regions were identified using localized orbital locator (LOL), electron localization function (ELF), and molecular electrostatic potential (MEP). The computed density of states (TDOS) offered insights into the interactions between ligand and metal ions of complexes, while natural bond orbital (NBO) analysis examined charge delocalization.