Abstract
Density functional theory (DFT) calculations at B3LYP/6-31G** level have been carried out to study the mechanism of title reaction. The whole picture for the possible mechanism has been explored and verified both in gas phase and C 6H 5CH 3 solvent. The calculated results show that this reaction proceeds via the following several steps: (1) addition of two reactant molecules; (2) removing of H + and succedent elimination of NH 3 from intermediates; (3) isomerization and final cyclization of intermediates, in which the elimination step of NH 3 is the rate-controlling one in the whole reaction process. The final product has two competitive parallel paths, in which the 6π-electron electrocyclic ring closure is not reversible.
Published Version
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