New metal complexes derived from S-benzyldithiocarbazate (SBDTC) and chromone-3-carboxaldehyde: synthesis, characterization, antimicrobial, antitumor activity and DFT calculations

Novel monobasic tridentate ONS donor ligand (HL) was synthesized from the condensation reaction of chromone-3-carboxaldehyde with S-benzyldithiocarbazate (SBDTC). Reaction of the ligand with the metal ions copper(II), nickel(II), cobalt(II), oxidovanadium(IV), cerium(III), manganese(II), zinc(II), and cadmium(II) afforded dimeric complexes with the general formula [ML(Y)(m)(H2O)(x)](2)center dot(Y)(m)center dot nH(2)O center dot zCH(3)OH, Y = NO3 or Cl, m = 0-2, x = 0-2, n = 0-2, and z = 0-1 for all complexes except oxidovanadium(IV) complex which has the formula [VOL(H2O)](2)(SO4). Structures of the ligand and its metal complexes were established through elemental, spectroscopic data (FT-IR, UV-Vis, and mass), thermal analyses, as well as conductivity and magnetic susceptibility measurements. The geometrical structures of the metal complexes are octahedral and square planar. The ligand and its complexes were subjected to in vitro bioassays against the gram-negative and gram-positive bacteria and the fungus strain with good results for some of these compounds. The antitumor activity of the ligand and its copper(II) and oxidovanadium(IV) complexes were investigated against HepG2 cell line. The molecular parameters of the ligand and its metal complexes have been calculated on the basis of DFT level implemented in the Gaussian 09 program, and computed data were correlated with the experimental results. The HOMO -> LUMO electron transition potentially occurs from S-benzyldithiocarbazate to chromone moieties with 4.048 eV. The Mn(II) complex has the highest value of energy barrier, while Cu(II) complex has the lowest value among the complexes. All synthesized complexes have energy gap lower than free ligand and therefore these complexes are more reactive than the free ligand. [GRAPHICS] .