Synthesis, Ligating Properties, Thermal Behavior, Computational and Biological Studies of Some Azo-transition Metal Complexes

Abstract Synthesis of new Fe(III), Co(II), Ni(II), and Cu(II) complexes two azo ligands; 1-(phenyldiazenyl) naphthalene-2-ol (sudan orange R, HL 1 ), sodium 2-hydroxy-5-[( E )-(4-nitrophenyl) diazenyl]benzoate (alizarin yellow GG, 2 ) have been reported. Stoichiometries 1:2 1:3 (M:L) the synthesized were approved by total-reflection X-ray fluorescence technique (TXRF) elemental analyses. The geometry (octahedral square planar) was typified various spectroscopic, thermal, magnetic techniques. ESR spectroscopy showed that are different isotropic rhombic symmetries with existence Cu–Cu ions interaction. TGA, DTA, DSC analyses supported multi-stage thermal decomposition mechanisms, where breakdown is ended formation metal oxide in most cases. Moreover, chemical reactivity modeling using density functional theory (DFT) method B3LYP/6–31 basis set, more biologically active than their precursor ligands. calculated lipophilicity character for range 33.8–37.5 eV. Docking results revealed high scoring energy [Fe(HL 3 ].H O complex moderate inhibition strength [Cu(L versus 1bqb, 3t88, 4esw proteins. Ultimately, extent biological effectiveness endorsed experimentally against four microbial strains. guidelines toxicological investigations. Graphical