Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals

@inproceedings{Xu2015FormationOC,
  title={Formation of Chlorotriophenoxy Radicals from Complete Series Reactions of Chlorotriophenols with H and OH Radicals},
  author={Fei Xu and Xiangli Shi and Qingzhu Zhang and Wenxing Wang and Habil. Mihai V. Putz},
  booktitle={International journal of molecular sciences},
  year={2015}
}
The chlorothiophenoxy radicals (CTPRs) are key intermediate species in the formation of polychlorinated dibenzothiophenes/thianthrenes (PCDT/TAs). In this work, the formation of CTPRs from the complete series reactions of 19 chlorothiophenol (CTP) congeners with H and OH radicals were investigated theoretically by using the density functional theory (DFT) method. The profiles of the potential energy surface were constructed at the MPWB1K/6-311+G(3df,2p)//MPWB1K/6-31+G(d,p) level. The rate… CONTINUE READING

References

Publications referenced by this paper.
SHOWING 1-10 OF 47 REFERENCES

Mechanism and thermal rate constants for the complete series reactions of chlorophenols with H

Q. Z. Zhang, X. H. Qu, F. Xu, X. Y. Shi, W. X. Wang
  • Environ. Sci. Technol
  • 2009
VIEW 10 EXCERPTS
HIGHLY INFLUENTIAL

Calculation of thermodynamic properties of polychlorinated phenoxathiins

Y. Wang, X. L. Zeng, H. J. Chen, H. J. Wang
  • J. Chem. Eng. Data 2008,
  • 2008