The elemental analysis, IR, 1H, 13CNMR, electrical, and mass measurements were used to characterise a new thiosemicarbazide, 2,2'-(9,10-dihydro-9,10-ethanoanthracene-11,12-dicarbonyl) bis (N-allyl hydrazine-1-carbothioamide) (TSc) (1). Metal complexes (2-5) were also made by interacting with acetate salts of Co2+, Ni2+, and Cu2+ ions, and they were characterised by elemental, spectral (IR, UV-vis., ESR (for Cu2+), mass, molar conductance, and magnetic moments measurements. The TSc chelates were identified as neutral ON in the mononuclear Co(II) complex, binegative O2N2S2 hexadentate in binuclear Ni(II) and Cu(II) complexes, or mononegative ON in binuclear Ni(II) and Cu(II) complexes, according to IRdata ( as neutral chelate in keto-thione form binding one Zn atom from one arm and in enol-thione form binding the other Zn atom in the second arm). The Zn2+ complex has a tetrahedral geometry, whereas other complexes have an octahedral shape. The thermal degradation of the title compounds was investigated in order to determine their thermal stability, as well as the kinetic characteristics. In addition, the DFT approach was employed to create the drawings.The geometry of all compounds was examined, as well as factors including bond lengths, bond angles, dipole moment, Frontier orbitals (HOMO, LUMO), MEP, and other energetic parameters (optical energy gap, softness, hardness, electronegativity). The compounds were further tested for DNA binding and antioxidant activity using SOD.