Elucidation of the Reaction Mechanism of C₂ + N₁ Aziridination from Tetracarbene Iron Catalysts.

ABSTRACT: A combined computational and experimental study was undertaken to elucidate the mechanism of catalytic C₂ + N₁ aziridination supported by tetracarbene iron complexes. Three specific aspects of the catalytic cycle were addressed. First, how do organic azides react with different iron catalysts and why are alkyl azides ineffective for some catalysts? Computation of the catalytic pathway using density functional theory (DFT) revealed that an alkyl azide needs to overcome a higher activation barrier than an aryl azide to form an iron imide, and the activation barrier with the first-generation catalyst is higher than the activation barrier with the second-generation variant. Second, does the aziridination from the imide complex proceed through an open-chain radical interme

SUBMITTER: Isbill SB 

PROVIDER: S-EPMC6750252 | biostudies-literature | 2019 Jul

REPOSITORIES: biostudies-literature