Mechanism and site-selectivity for Fe-catalyzed azaindoline formation from 1,2,3,4-tetrazole were examined computationally. The H-atom abstraction/radical rebound stepwise mechanism is proposed. Aliphatic H-atom abstraction (HAA) vs. electrophilic aromatic substitution (EAS) steps...
The mechanisms of sp3- and sp2-C–H bond aminations of Fe- and Ir-based catalysis for styryl substrate have been studied using the BPW91 method, with an emphasis on the origin of...
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