Abstract: Four Schiff bases derived from o-vanillin and amino acids have been synthesized and characterized by elemental analysis and IR. The conformations of four Schiff bases have been studied using molecular dynamics and quantum chemistry analysis approaches. The results revealed that the trans C=N with Rconfiguration of the title compounds are more stable than their Sconfiguration and there was a negative charge hole in the Schiff base, which shows the high possibility of forming stable complexe because met al ion is easy to enter this negative charge hole.

Key words: o-Vanillin, Schiff base, Synthesis, Conformation, Molecular dynamics, Simulated annealing