Metal complexes of Co(II), Ni(II), Cu(II) and Zn(II) of the azo dye ligand derived from 4-amino-1,2,4-triazole and 5-sulphosalicylic acid have been synthesised. These complexes and the ligand have been characterised spectroscopically with the help of IR, NMR and electronic spectra. Theoretical study of the ligand and its metal complexes has been made in order to determine their stability, geometrical and electronic properties. Global reactive descriptors of the investigating compounds such as electrochemical potential, chemical hardness, electrophilicity index are calculated from the HOMO and LUMO of the ligand and metal complexes. The experimental IR and electronic spectral data are compared with the computationally generated data. The QSAR properties of the ligand and complex compound are generated to predict their biological activities.
