Journal article
Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions
The Journal of Physical Chemistry A, Vol.112(30), pp.6960-6967
2008
Abstract
The atmospheric degradation of dibenzofuran (DF) initiated by OH addition has been studied by using density functional theory (B3LYP method). Site Cl in DF is predicted to be the favored site for OH addition, with a branching ratio of 0.61 to produce a DF-OH(1) adduct. The calculated reaction rate constant for OH addition to DF has been used to predict the atmospheric lifetime of DF to be 0.45 day. Three different modes of attack of O2 (3Σ g) on DF-OH(1) have been examined. Abstraction of hydrogen gem to OH in DF-OH(1) by O2 (3Σg) (producing 1-dibenzofuranol I) and dioxygen addition in the three radical sites in cis and trans orientation (relative to the ispo-added OH) of the π-delocalized electron system of DF-OH(1) are feasible under atmospheric conditions. The free energy of activation (at 298.15 K) for the formation of 1-dibenzofuranol is 15.1 kcal/mol with a free energy change of -36.3 kcal/mol, while the formation of DF-OH(1)-O2 adducts are endergonic by 9.2-21.8 kcal/mol with a 16.3-23.6 kcal/mol free energy of activation. On the basis of the calculated reaction rate constants, the formation of 1-dibenzofuranol is more important than the formation of DF-OH-O2 adducts. The results presented here are a first attempt to gain a better understanding of the atmospheric oxidation of dioxin-like compounds on a precise molecular basis.
Details
- Title
- Computational study of the oxidation and decomposition of dibenzofuran under atmospheric conditions
- Authors/Creators
- M. Altarawneh (Author/Creator) - University of Newcastle AustraliaE.M. Kennedy (Author/Creator) - University of Newcastle AustraliaB.Z. Dlugogorski (Author/Creator) - University of Newcastle AustraliaJ.C. Mackie (Author/Creator) - University of Newcastle Australia
- Publication Details
- The Journal of Physical Chemistry A, Vol.112(30), pp.6960-6967
- Publisher
- American Chemical Society
- Identifiers
- 991005544031207891
- Copyright
- © 2008 American Chemical Society.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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