Theoretical insight: dual roles of electron-pair donors and acceptors in activating and mediating iodine atom transfer

A DFT study of Lb–BH 2 + -mediated C–I activation, Lb–BH 2 ˙-facilitated XAT and alkyl radical generation, and [Cu( ii )]-mediated C–N bond formation through combined one-electron oxidation and two-electron reduction.