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Thermochemistry and Kinetics for the Oxidative Degradation of Dibenzofuran and Precursors
Nadia Sebbar
2006
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The emission of dibenzofurans and dioxins from industrial processes is a major environmental concern. Focussing on dibenzofuran, this study tend to improve our understanding of the general oxidation chemistry and to provide a mechanism suitable for future modelling studies.Based on quantum chemical methods, energies, chemical structures and reactions are calculated numerically. Not only stable molecules and radicals, but also transition states are reported in this work.
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Keywords
- ab initio
- DFT
- Dibenzofuran
- Dioxin
- Groupe additivity
- Isodesmic reactions
- kinetics
- QRRK
- thermochemistry
- Transition state theory
Links
DOI: 10.5445/KSP/1000005428Editions