Journal
ENVIRONMENTAL SCIENCE & TECHNOLOGY
Volume 45, Issue 2, Pages 643-650Publisher
AMER CHEMICAL SOC
DOI: 10.1021/es102660j
Keywords
-
Categories
Funding
- National Natural Science Foundation of China [20737001]
- Shandong Province Outstanding Youth Natural Science Foundation [JQ200804]
Ask authors/readers for more resources
A direct density functional theory (OFT) kinetic calculation is carried out for the homogeneous gas-phase formation of polychlorinated dibenzo-p-dioxins and dibenzofurans (PCDD/Fs) from the cross-condensation of 2,4-dichlorophenoxy radical (2,4-DCPR) with 2-chlorophenoxy radical (2-CPR) and 2,4,6-trichlorophenoxy radical (2,4,6-TCPR). The possible formation mechanism is investigated and compared with the PCDD/F formation mechanism from the self-condensation of 2,4-DCPR, 2-CPR, and 2,4,6-TCPR. The rate constants and their temperature dependence of the crucial elementary reactions are computed by the canonical variational transition-state theory with the small curvature tunneling contribution over the temperature range of 600-1200 K. This study shows that the multichlorine substitutions suppress the PCDD/F formations. Because of a lack of experimental kinetic data, the present theoretical results are expected to be useful and reasonable to estimate the kinetic properties, such as the pre-exponential factors, the activation energies, and the rate constants, of the elementary reactions involved in the formation of PCDD/Fs.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available