A novel non-insertive mechanism for neutral organozirconium-catalyzed aminoalkene hydroamination: Density functional theory survey

Three pathways, migratory olefin σ-insertion, [2π + 2π] cycloaddition, and C-N ring closure triggered by concurrent proton-transfer at the CC linkage, are theoretically investigated for the neutral organozironium-catalyzed intramolecular aminoalkene hydroamination. A novel stepwise [2π + 2π] cycloaddition pathway is indicated as the favored step.