Effect of Some Electron Donor and Electron Acceptor Groups on Stability of Complexes According to the Principle of HSAB

Chemical hardness is an important feature of substances. lewis acids and bases have been classified to considering the chemical hardness concept and hsab (hard and soft acid- base) principle has been demonstrated by pearson. hsab principle is an extremely useful qualitative theory that enables predictions of what adducts will form in a complex mixture of potential lewis acids and bases. furthermore, chemical hardness is associated with chemical reactivity of molecules. in this study, effect of the chemical hardness in complexes formation was investigated. for this purpose, complexes with ca^2+, zn^2+, mg^2+, cu^2+ ions of pyrithione (pt) ligand and its derivatives were studied. all calculations were made using the gaussian 09, revision b.01 program. the obtained geometries were further optimized at the b3lyp/ 6-31g (d,p) level using gaussian package. in complex formation reactions, reaction energy (δe) has been calculated.