Theoretical study on one-carbon unit transfer reaction of imidazolinium to1,2-diaminobenzene

One-carbon unit transfer reaction of imidazolinium with 1,2-diaminobenzene has been studied with semi-empirical molecular orbital calculations, PM3. T he result shows that there are two ways to complete this reaction because t he imidazolinium ring has two different breaking patterns. These two ways b oth have seven steps, including two proton-migrating steps that limit the r ate of the reaction. The structures and energies of the intermediates and t ransition states have been calculated.