Comparing the reactivity of an oxoiron(IV) cation radical and its oxoiron(V) tautomer towards C-H bonds.

Sandipan JanaSantanu PattanayakSoumadip DasMunmun GhoshLucia VelascoDooshaye Moonshiram Sayam Sen Gupta

Published in: Chemical communications (Cambridge, England) (2023)

An oxoiron(IV) cation radical is generated upon two-electron oxidation of an iron(III) complex bearing an electron-rich methoxy substituted bTAML framework and thoroughly characterized via multiple spectroscopic techniques and density functional theory (DFT). Reactivity studies demonstrate faster rates for oxidation of strong aliphatic sp 3 C-H bonds than for its corresponding oxoiron(V) valence tautomer.

Keyphrases

density functional theory
molecular docking
molecular dynamics
electron transfer
ionic liquid
hydrogen peroxide
molecular dynamics simulations
nitric oxide
electron microscopy