Abstract:A computational study has been carried out on the gas-phase retro-ene reaction of diallyl amine. The energies of the stationary points have also been evaluated with the B3LYP and MP2 methods on the optimized structure using the different basis sets. The kinetic activation parameters were calculated at 648 K to enable comparison with experimental data. Two probable mechanisms are suggested for the reaction. Since the radical mechanism produced a high activation energy conflicting with the experimental results, … Show more
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