Four Schiff bases derived from o-vanillin and amino acids have been synthes
ized and characterized by elemental analysis and IR. The conformations of f
our Schiff bases have been studied using molecular dynamics and quantum che
mistry analysis approaches. The results revealed that the trans C - N with
R configuration of the title compounds are more stable than their S configu
ration and there was a negative charge hole in the Schiff base, which shows
the high possibility of forming stable complexe because metal ion is easy
to enter this negative charge hole.