Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol.

@article{Altarawneh2007QuantumCI,
  title={Quantum chemical investigation of formation of polychlorodibenzo-p-dioxins and dibenzofurans from oxidation and pyrolysis of 2-chlorophenol.},
  author={M. Altarawneh and B. Dlugogorski and E. Kennedy and J. Mackie},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 13},
  pages={
          2563-73
        }
}
  • M. Altarawneh, B. Dlugogorski, +1 author J. Mackie
  • Published 2007
  • Chemistry, Medicine
  • The journal of physical chemistry. A
  • Density functional theory (DFT) calculations have been used to obtain thermochemical parameters for formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/PCDF) from the oxidation of 2-chlorophenol. Formation mechanisms of PCDD through radical-radical coupling have been investigated in detail. The sequence of 2-chlorophenoxy radical coupling has been studied. The formation of chlorinated bis keto dimers which results from cross coupling of 2-chlorophenoxy at the ortho carbon… CONTINUE READING
    60 Citations
    Quantum chemical study on formation of PCDT/TA from 2-chlorothiophenol precursor.
    • 15
    New insight into the formation mechanism of PCDD/Fs from 2-chlorophenol precursor.
    • 29
    Formation of mixed halogenated dibenzo-p-dioxins and dibenzofurans (PXDD/Fs).
    • 4