A computational study of the Fenton reaction in different pH ranges

Physical Chemistry Chemical Physics : PCCP
Hsiu-Feng LuHsing-Yin Chen

Abstract

The reaction of iron(ii) and hydrogen peroxide, namely the Fenton reaction, is well-known for its strong oxidizing capability. While the Fenton reactions are ubiquitous and have wide applications in many areas, the detailed mechanism, especially the nature of the reactive intermediates responsible for oxidation, is not completely clear. In this work, the performances of various density functional theory (DFT) methods on the relative energies of key Fenton intermediates are evaluated. The DFT method selected from the benchmark study is then exploited to investigate the aqueous Fenton reactions in different pH conditions. The results show that at pH > 2.2, the major Fenton oxidants are high-valent oxoiron(iv) aquo complexes. However, depending on the pH conditions, these complexes can exist in three protonation states that display quite different oxidation reactivities. The oxidizing power of FeIV[double bond, length as m-dash]O is found to be principally determined by the total charge of the ligands and is less influenced by the axial ligand effect. Moreover, the calculations reveal that the presence of the hydronium ion can stabilize the intermediate of the hydroxyl radical and further inhibit oxoiron(iv) formation via proton t...Continue Reading

References

Mar 4, 2000·Science·I SchlichtingS G Sligar
Aug 7, 2001·Chemistry : a European Journal·F BudaE J Baerends
Feb 19, 2002·Chemical Reviews·Richard M. Burger
Apr 1, 2003·Journal of Computational Chemistry·Maurizio CossiVincenzo Barone
Jan 30, 2004·Journal of the American Chemical Society·Denis A ProshlyakovRobert P Hausinger
Mar 20, 2004·Nature Reviews. Drug Discovery·Kevin J BarnhamAshley I Bush
Sep 15, 2005·Chemical Reviews·Laurent DeguillaumeNadine Chaumerliac
Oct 6, 2005·Angewandte Chemie·Oleg PestovskyAndreja Bakac
Oct 29, 2005·Science·Michael R BukowskiLawrence Que
Mar 15, 2006·Journal of Inorganic Biochemistry·Xiaopeng Shan, Lawrence Que
Oct 13, 2006·Journal of Hazardous Materials·P BautistaJ J Rodriguez
Oct 19, 2006·Water Research·Yang Deng, James D Englehardt
Dec 14, 2006·Physical Chemistry Chemical Physics : PCCP·Manuel J Louwerse, Evert Jan Baerends
Sep 7, 2007·Cell·Michael A KohanskiJames J Collins
Aug 21, 2008·Journal of the American Chemical Society·Timothy A JacksonLawrence Que
Oct 23, 2008·Environmental Science & Technology·Ioannis A KatsoyiannisStephan J Hug
Nov 21, 2008·Cancer Science·Shinya Toyokuni
Apr 7, 2009·Journal of Hazardous Materials·Marco S Lucas, José A Peres
Dec 24, 2009·Environmental Science & Technology·Nalinrut MasomboonMing-Chun Lu
Jan 27, 2010·Chemical Reviews·Marguerite Pitié, Geneviève Pratviel
Nov 26, 2010·Journal of the American Chemical Society·Paul D OldenburgLawrence Que
Nov 24, 2011·Journal of the American Chemical Society·Edelsys Codorniu-Hernández, Peter G Kusalik
Jul 17, 2012·Chemical Reviews·Kasper P Kepp
Aug 7, 2012·The Journal of Pathology·Li JiangShinya Toyokuni
Nov 15, 2012·The Journal of Physical Chemistry. B·Norifumi YamamotoMasataka Nagaoka
Dec 26, 2012·Neurochemistry International·Marcelo FarinaMichael Aschner
Apr 19, 2013·Nature Reviews. Cancer·Suzy V Torti, Frank M Torti
Jul 17, 2013·Nutrients·Carlos Muñoz-BravoJoaquín Fernández-Crehuet Navajas
May 27, 2014·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Hao BaiAlexander Star
May 29, 2014·Environmental Engineering Science·Kai CuiZhen-Cheng Xu
Dec 17, 2014·The Journal of Physical Chemistry. a·Toru MatsuiYasuteru Shigeta
Jan 7, 2015·Journal of the American Heart Association·Konrad Teodor SawickiHossein Ardehali
Mar 20, 2015·Chemical Reviews·Jessica Nasica-LabouzePhilippe Derreumaux
Jul 22, 2016·Journal of the American Chemical Society·Wei-Chen ChangYisong Guo

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Citations

Dec 28, 2018·Biochimica Et Biophysica Acta. Molecular Basis of Disease·Delia I ChiarelloReinaldo Marín
Jul 1, 2021·Dalton Transactions : an International Journal of Inorganic Chemistry·Hsing-Yin Chen, Yu-Fen Lin
Apr 22, 2020·Environmental Science & Technology·Siva R S BandaruAshok Gadgil
Jan 6, 2022·Environmental Science and Pollution Research International·Anna NorénKarin Karlfeldt Fedje

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Methods Mentioned

BETA
X-ray

Software Mentioned

Gaussian

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