Synthesis, X-ray structure, DFT, Hirshfeld surface and molecular docking studies of a sexidentate N2O4-donor bis-Schiff base Mn(II) complex

A new Mn(II) complex, Mn(C36H34N2O8)·2CH3OH (1), containing a sexidentate N2O4 bis-Schiff base ligand, was synthesized and structurally characterized. X-ray analysis revealed that Mn(II) is hexacoordinated by two imine N atoms, two ether O atoms, and two carboxylate O atoms in a distorted octahedral geometry. DFT calculations at the B3LYP/6–311G** level were used to examine atomic charges, frontier molecular orbitals, molecular electrostatic potential, QTAIM, ELF, IRI, and Hirshfeld surfaces, providing detailed insight into its electronic structure. Molecular docking with CT-DNA suggested that the complex may act as a DNA-binding agent with potential biomedical applications.