Theoretical Study Of The Reaction Mechanism Of Indole Derivatives Free Radical Ring

The radical cyclizations of Hexahydroindolinones were investigated at the B3LYP/6-31G(d,p) level by use of DFT methods, in which the PCM (Polarized Continuum Model) in the SCRF (Self-Consistent Reaction Field) method was applied to account for the solvent effects. In this thesis, we systematically studied the reaction potential energy surfaces (PESs) of N-allyl and N-butylene systems in aqueous solution to investigate the radical cyclization reaction mechanism of indole derivatives. The computational results indicated that for the N-allyl system, the most competitive reaction pathway is the direct cyclization process leading to the dominant reaction product 6-membered ring product. For the N-butylene system, the direct cyclization process leading to 6-membered ring product is the favored competitive reaction channel, and the primary product of the N-butylene cyclization process is 6-membered ring product.