One-carbon unit transfer reaction of imidazolinium with 1,2-diaminobenzene has been studied with semi-empirical molecular orbital calculations, PM3. The result shows that there are two ways to complete this reaction b...One-carbon unit transfer reaction of imidazolinium with 1,2-diaminobenzene has been studied with semi-empirical molecular orbital calculations, PM3. The result shows that there are two ways to complete this reaction because the imidazolinium ring has two different breaking patterns. These two ways both have seven steps, including two proton-migrating steps that limit the rate of the reaction. The structures and energies of the intermediates and transition states have been calculated.展开更多
文摘One-carbon unit transfer reaction of imidazolinium with 1,2-diaminobenzene has been studied with semi-empirical molecular orbital calculations, PM3. The result shows that there are two ways to complete this reaction because the imidazolinium ring has two different breaking patterns. These two ways both have seven steps, including two proton-migrating steps that limit the rate of the reaction. The structures and energies of the intermediates and transition states have been calculated.
