Related Experiment Video
Updated: Nov 2, 2025

Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
Published on: January 19, 2016
Ferrate(VI) Oxidation Mechanism of Substituted Anilines: A Density Functional Theory Investigation
Hang Yu1, Yu Tian1, Shuyue Wang1
1Liaoning Key Laboratory of Clean Energy and College of Energy and Environment, Shenyang Aerospace University, Shenyang, Liao Ning 110136, China.
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 products are formed from it. Azobenzene is more favorable to generate the above products. In addition, the obtained results indicate that this kind of substituent has a much greater influence on the reaction rather than the position. Thus, the present study provides a valuable insight into the transformation pathways of SANs in the Fe(VI) oxidation process and the effects of the substituent on oxidation. These results will advance the understanding of Fe(VI) involved in wastewater treatment.
More Related Videos
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
09:37Imine Metathesis by Silica-Supported Catalysts Using the Methodology of Surface Organometallic Chemistry
Published on: October 18, 2019
Related Concept Videos
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
Electrophilic Aromatic Substitution: Nitration of Benzene
Electrophilic Aromatic Substitution: Overview
Diazonium Group Substitution: –OH and –H
Acid Halides to Amides: Aminolysis
In the first step of the aminolysis mechanism, the amine attacks the carbonyl carbon of the acyl chloride to form a tetrahedral intermediate. In the second step, the carbonyl group is re-formed with the elimination of a chloride...
meta-Directing Deactivators: –NO2, –CN, –CHO, –⁠CO2R, –COR, –CO2H