Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene,phenol and chlorophenols |
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Authors: | Paweł Adamczyk Piotr Paneth |
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Institution: | (1) Institute of Applied Radiation Chemistry, Faculty of Chemistry, Technical University of Lodz, Zeromskiego 116, 90–924 Lodz, Poland; |
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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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Keywords: | |
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