title: Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols.
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.
authors.affiliation: Institute of Applied Radiation Chemistry, Faculty of Chemistry, Technical University of Lodz, Zeromskiego 116, 90-924, Lodz, Poland.
authors.forename: Paweł
authors.initials: P
authors.lastname: Adamczyk
authors.forename: Piotr
authors.initials: P
authors.lastname: Paneth
mesh_terms: D001554:Benzene / Q000737:chemistry*; D002733:Chlorophenols / Q000737:chemistry*; D003198:Computer Simulation; D004785:Environmental Pollutants / Q000737:chemistry; D007554:Isotopes; D007700:Kinetics; D017895:Manganese Compounds / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D010084:Oxidation-Reduction; D010087:Oxides / Q000737:chemistry; D019800:Phenol / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D002733:Chlorophenols; D004785:Environmental Pollutants; D007554:Isotopes; D017895:Manganese Compounds; D010087:Oxides; C048856:permanganic acid; D019800:Phenol; D001554:Benzene