Mechanismic Studies of Three-Compounent Reaction of Benzyl-1,3-Indenedions by Density Functional Theory

The one-pot three-component condensation of benzaldehyde, 1,3-indenedione, and indole was investigated at the B3LYP/6-311G level to explore the best reaction mechanism for the gas phase. All of routes were studied and structure of intermediates (IM) were optimized and all of respective transition states were found. Nine different mechanism paths were proposed and relevant calculations and investigations were performed. The calculation results proved that the proposed mechanism consists of three-step, enolic form of 1,3-indenedione, benzaldehyde and indole is more suitable than other mechanism routes.