Theoretical study on the one-carbon unit transfer reaction of 1-acetyl-3,4,4-trimethylimidazolinium with 1,2-diaminobenzene

One - carbon unit transfer reaction of imidazolinium (a model of folate cof actor) with 1,2 - diaminobenzene has been studied using PM3 semi - empirica l molecular orbital calculations. The results show that there are two pathw ays to complete this reaction because the imidazolinium ring has two differ ent breaking patterns. These two ways both have six steps, including two pr oton - migrating steps that limit the reaction rate. The structures and ene rgies of the intermediates and transition states have been calculated, all the intermediates and transition states have different conformations.