Hydrolysis reaction of 2,4-dichlorophenoxyacetic acid. A kinetic and computational study
MetadataShow full item record
The degradation of the 2,4-dichlorophenoxyacetic acid in aqueous solution is an hydrolysis reaction. Two products are identified: 2,4-dichlorophenol and glycolic acid. Reaction is investigated as a function of pH and temperature, and it is first-order kinetics and pH-dependent. Reaction is modeled in gas phase, where a proton catalyses the reaction. Critical points of PES are calculated at B3LYP/6-311++G(3df,2p), and aug-cc-pvqz//6-311++G(3df,2p) levels plus ZPE at 6-311++G(3df,2p) level. The activation barrier is 21.2 kcal/mol. Theoretical results agree with the experimental results. A second mechanism related with a Cl<inf>2</inf>Ph-O-CH<inf>2</inf>-COOH...H<inf>2</inf>O complex is found, but with a rate limiting step of 38.4 kcal/mol. © 2015 Elsevier B.V. All rights reserved.
Showing items related by title, author, creator and subject.
ArticleProfeta M.I.; Romero J.M.; Jorge N.L.; Grand A.; Hernández-Laguna A. (Springer Verlag, 2014)
Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product (2020) Grand A.; Jorge N.; Morell C.; Cadet J.; Eriksson L.A. (Springer Verlag, 2014)
Novel lipophilic analogues from 2,4-D and Propanil herbicides: Biological activity and kinetic studies (2020) Porciuncula L.M.; Teixeira A.R.; Santos M.F.C.; D'Oca M.G.M.; Santos L.S.; Nachtigall F.M.; Orth E.S.; D'Oca C.R.M. (Elsevier Ireland Ltd, 2020)