Electronic structure and formation of simple ferryloxo complexes: mechanism of the Fenton reaction.
The Fenton reaction is a famous reaction in inorganic chemistry, with relevance to topics such as bioinorganic oxidation and fundamental redox chemistry of water and oxygen. It is also a reaction concerning which there has been very extensive mechanistic debate, with experimental and computational work leading to extensive evidence concerning its mechanism-not all of which is consistent. Here, we use this reaction as a challenge to modern electronic structure theory methods and show that density functional theory, when validated by accurate ab initio methods, can yield a picture of this reaction that is consistent with experiment. The article also highlights some of the challenges in accurate studies of reaction mechanisms of ionic species in water solution.
School of Chemistry and Centre for Computational Chemistry, University of Bristol , Cantock's Close, Bristol BS8 1TS, U.K.
Alban S
AS
Petit
Robert C R
RC
Pennifold
Jeremy N
JN
Harvey
D004583:Electrons; D005290:Ferric Compounds / Q000737:chemistry; D006861:Hydrogen Peroxide / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D058085:Iron Compounds / Q000737:chemistry*; D010084:Oxidation-Reduction; D012996:Solutions; D014867:Water / Q000737:chemistry
C045076:Fenton's reagent; D005290:Ferric Compounds; D058085:Iron Compounds; D012996:Solutions; D014867:Water; C021024:ferric hydroxide; D006861:Hydrogen Peroxide; D007501:Iron