Ferrate(VI) Oxidation Mechanism of Substituted Anilines: A Density Functional Theory Investigation.

ABSTRACT: Ferrate(VI) (Fe(VI)) is a promising oxidant coagulant and disinfectant for the degradation of organic micropollutants. However, it is hard to elucidate the detailed oxidation mechanism through the current experimental approaches. Substituted anilines (SANs) are important chemical compounds that are widely used in many industries. This paper presents the use of density functional theory (DFT) to understand the oxidation mechanism of SANs by Fe(VI) and the effect of substituents. The calculation results revealed that the primary oxidations of SANs follow the hydrogen atom transfer (HAT) mechanism. Interestingly, the hydroxyl oxygen of HFeO₄ ^- is more reactive than the carbonyl oxygen when reacting with SANs. The formation of the SAN radical is crucial, and all of the pr

SUBMITTER: Yu H 

PROVIDER: S-EPMC8190916 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature