Theoretical study on the reaction mechanism of formation of 3,5-diacetyl-1,4-dihydrolutidine

摘要

We have studied the reaction path of the formation of 3,5-diacetyl-1,4- dihydrolutidine (DL1), 3,5-dibenzoyl-1,4-dihydro-2,6-dimethylpyridine, and 2,6-dibenzoyl-1,4-dihydro-3,5-dimethylpyridine with the ab initio molecular orbital method at HF/3-21G and HF/6-31G(d,p) levels. For DL1, we also calculated at MP2/6-31G(d,p) level. The barrier heights of H_2O elimination elementary reactions are about 50-60 kcal/mol and quite high in the gas phase, however, this is well agreed with the experimental results that the reaction proceeds in aqueous solutions.