Literature DB >> 21523549

Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols.

Paweł Adamczyk1, Piotr Paneth.   

Abstract

We have studied theoretically the rate determining steps of reactions of benzene with permanganate, perchlorate, ozone and dioxygen in the gas phase and aqueous solution as well as phenol and dichlorophenol in protonated and unprotonated forms in aqueous solution. Kinetic isotope effects were then calculated for all carbon atoms and based on their values isotopic fractionation factors corresponding to compound specific isotopic analysis have been evaluated. The influence of the oxidant, substituents, environment and protonation on the isotopic fractionation factors has been analyzed.

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Year:  2011        PMID： 21523549     DOI： 10.1007/s00894-011-1038-z

Source DB:  PubMed          Journal:  J Mol Model        ISSN： 0948-5023            Impact factor:   1.810


  14 in total

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7.  Understanding C-H bond oxidations: H. and H- transfer in the oxidation of toluene by permanganate.

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8.  DFT study of trichloroethene reaction with permanganate in aqueous solution.

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9.  Chemical pathway and kinetics of phenol oxidation by Fenton's reagent.

Authors:  J A Zazo; J A Casas; A F Mohedano; M A Gilarranz; J J Rodríguez
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10.  Persulfate oxidation for in situ remediation of TCE. I. Activated by ferrous ion with and without a persulfate-thiosulfate redox couple.

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  1 in total

1.  A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives.

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  1 in total

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