Abstract
The title ligand (L-x(")), methyl 2-((4-cyanophenyl)(hydroxy)methyl)acrylate was synthesized following the Morita-Baylis-Hillman reaction scheme. Spectroscopic techniques such as: UV- Visible, FT-IR, ESI-MS, and H-1 NMR helped in characterization of the L-x("). Complexes of Cr3+, Co3+, Ni2+, Mn2+, Cu2+ with L-x(") were prepared and characterized by UV- Visible, FT-IR and powder-XRD. FTIR spectrum of the L-x(") generated through DFT B3LYP method and 6-311++ G (d,p) basis set was found in good agreement with experimental spectrum. Additionally, the semi-empirical PM6 method optimization helped propose the most suitable geometries of the complexes with Cr3+, Co3+ possessing octahedral, Ni2+ square planner, Mn2+ and Cu2+ tetrahedral geometries. Powder-XRD patterns of the complexes have revealed cubic crystal class for Cr3+ and Co3+, whereas hexagonal, orthorhombic, and monoclinic for Ni2+, Mn-2+,Mn- and Cu2+ complexes were observed, respectively. In addition, the nano-particle size was found in the range of 8.2560-4.5316 nm for complexes. Antibacterial activity against S. aureus, E. coli, B. pumilis and S. typhi confirmed a substantially high potential, as endorsed by their Molecular docking studies, of Ni2+ and Cu2+ complexes against each bacterial strain. Moreover, all compounds exhibited positive antioxidant activities, but have no antifungal potential except L-x("). The current study demonstrates the usefulness of these novel transition metal complexes as possible potent antibacterial and antioxidant agents.