Computational I(III)—X BDEs for Benziodoxol(on)e‐based Hypervalent Iodine Reagents: Implications for Their Functional Group Transfer Abilities

Abstract

Summary of main observation and conclusionThe first comprehensive I(III)―X (X = F, Br, CN, N3, CF3, etc.) bond dissociation energy (BDE) scales for benziodoxol(on)e‐based hypervalent iodine reagents have been developed by virtue of DFT calculations. Excellent correlation is observed between the I(III)―X BDEs and the X―H BDEs, offering a powerful avenue to quickly estimate the group‐transfer ability of a novel benziodoxol(on)e‐based hypervalent reagent.