Formation pathways from 2,4,5-trichlorophenol (TCP) to polychlorinated dibenzo-p-dioxins (PCDDs): An ab initio study
The formation mechanism of polychlorinated dibenzo-p-dioxins (PCDDs) has been studied for the first time by ab initio calculations. The authors examined twelve possible formation pathways from 2,4,5-TCP to three PCDD isomers (2,3,7,8-TCDD, 1,2,4,7,8-PeCDD, and 1,2,4,6,7,9-HxCDD). Four pathways by direct intermolecular condensation of two 2,4,5-TCP molecules and eight pathways via radicals were considered. It was found that 2,3,7,8-TCDD is the only one of the three PCDD isomers produced when the reactions proceed by direct condensation from 2,4,5-TCP. However, when the reactions proceed through radicals, two path types seem to compete with each other. At low temperatures, one path type prefers to form TCDD, and the other prefers to form PeCDD.
- Research Organization:
- NEC Corp., Tsukuba, Ibaraki (JP)
- OSTI ID:
- 20000079
- Journal Information:
- Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory, Journal Name: Journal of Physical Chemistry A: Molecules, Spectroscopy, Kinetics, Environment, amp General Theory Journal Issue: 38 Vol. 103; ISSN 1089-5639; ISSN JPCAFH
- Country of Publication:
- United States
- Language:
- English
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