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={Mohammednoor Altarawneh and Bogdan Z. Dlugogorski and Eric M. Kennedy and John C. Mackie},
  journal={The journal of physical chemistry. A},
  year={2007},
  volume={111 13},
  pages={2563-73}
}
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
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