Thermochemistry and Kinetics for the Oxidative Degradation of Dibenzofuran and Precursors

Thermochemistry and Kinetics for the Oxidative Degradation of Dibenzofuran and Precursors

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...

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Bibliographic Details
Main Author: Sebbar, Nadia (auth)
Format: Electronic Book Chapter
Language:English
Published: KIT Scientific Publishing 2006
Subjects:
Chemistry
ab initio
Transition state theory
Thermochemistry
DFT
Dioxin
Dibenzofuran
Groupe additivity
Kinetics
QRRK
Isodesmic reactions
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Summary: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.
Physical Description:1 electronic resource (VIII, 219 p. p.)
ISBN:KSP/1000005428
9783866440852
Access:Open Access

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