The electronic structures of model methyl and methoxyl substituted benzoic acid hydrazides of Ni(II) and Cu(II) complexes have been studied both at semi empirical level (PM3). The ortho-methoxyl is relatively stable which may be due to the formation of hydrogen bonds between methoxyl oxygen and hydrogen on hydrazide (CH30---HNNH; 1.817Å for Cu(II) and 1.806∼1.839∼ for Ni(II)). The change in torsion in the complexes affect π-electrons delocalization (complexes containing π-electrons system) and consequently affect the band gap which is a measure of electronic properties that control the reactivity of the complexes. The curves for ortho and para methoxyl substituted Cu(II) complexes intercept at 50° and 135°-144°, this could suggest that both complex ions can co-exist and react in very similar ways in solution under certain conditions.