Journal article
Mechanisms for the formation of polychlorinated dibenzo-p-dioxins and furans (PCDD/Fs) from chlorinated toluenes
Reaction Kinetics, Mechanisms and Catalysis, Vol.112(2), pp.321-333
2014
Abstract
In this contribution, we study a new mechanism of the formation of PCDD/F polychlorinated dibenzo-p-dioxins and polychlorinated dibenzofurans (PCDD/F) from chlorinated toluenes, using quantum chemical calculations. Pathways involving 2-chlorotoluene incur high activation barriers which diminish its direct role in the formation of PCDD/F. Alternatively, the 2-chlorobenzyl and 2-methylphenoxy radicals, which are important intermediates in the early stages of the 2-chlorotoluene oxidation, yield PCDD/F through a less energy demanding pathway. The proposed mechanisms resemble the well-established pathways for the oxidative coupling of chlorinated phenols. It is predicted that the presence of an ortho methyl-bearing site facilitates initial coupling over that of an ortho chlorine-bearing site. Furthermore, chlorinated toluenes may initially be oxidized to phenoxy and phenolic intermediates to form PCDD/F. Results presented herein should be instrumental for gaining a better understanding of general formation routes of PCDD/F.
Details
- Title
- Mechanisms for the formation of polychlorinated dibenzo-p-dioxins and furans (PCDD/Fs) from chlorinated toluenes
- Authors/Creators
- S. Rawadieh (Author/Creator)M. Altarawneh (Author/Creator)I. Altarawneh (Author/Creator)M.A. Al-Shaweesh (Author/Creator)
- Publication Details
- Reaction Kinetics, Mechanisms and Catalysis, Vol.112(2), pp.321-333
- Publisher
- Springer Netherlands
- Identifiers
- 991005543538507891
- Copyright
- © 2014 Akadémiai Kiadó, Budapest, Hungary.
- Murdoch Affiliation
- School of Engineering and Information Technology
- Language
- English
- Resource Type
- Journal article
UN Sustainable Development Goals (SDGs)
This output has contributed to the advancement of the following goals:
Source: InCites
Metrics
178 File views/ downloads
66 Record Views
InCites Highlights
These are selected metrics from InCites Benchmarking & Analytics tool, related to this output
- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 3 Agriculture, Environment & Ecology
- 3.60 Herbicides, Pesticides & Ground Poisoning
- 3.60.221 Persistent Organic Pollutants
- Web Of Science research areas
- Chemistry, Physical
- ESI research areas
- Chemistry