Halogen atom transfer mechanism of iron-catalyzed direct arylation to form biaryl using Density Functional Theory calculations

The mechanisms of iron-catalyzed direct arylation of Iodobenzene with Benzene were studied using DFT calculations. The results showed that halogen atom transfer mechanism was favored where the rate-limiting step was the first step to produce phenyl radical with the energy barrier of ΔE = 29.8 kcal/mol and ΔGsol = 37.7 kcal/mol.56