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

Journal of Molecular Modeling volume 17, pages 2285–2296 (2011)Cite this article

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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Acknowledgments

The research leading to these results has received funding from the European Community’s Seventh Framework Programme ( FP7/2009-20012 ) under grant agreement no 212781 and accompanying grant 1130/7.PRUE/2009/7 from the Ministry of Higher Education and Science, Poland. Computing time allocation at Cyfronet, Krakow is acknowledged.

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  1. Institute of Applied Radiation Chemistry, Faculty of Chemistry, Technical University of Lodz, Zeromskiego 116, 90–924, Lodz, Poland

    Paweł Adamczyk & Piotr Paneth

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  1. Paweł Adamczyk
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  2. Piotr Paneth
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Correspondence to Piotr Paneth.

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Adamczyk, P., Paneth, P. Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols. J Mol Model 17, 2285–2296 (2011). https://doi.org/10.1007/s00894-011-1038-z

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  • DOI: https://doi.org/10.1007/s00894-011-1038-z

Keywords

  • Aromatic pollutants
  • CSIA
  • DFT
  • Isotopic fractionation
  • Permanganate