- Title
- Predicting the heat of formation of chlorinated phenols and associated chlorine isotopologues
- Creator
- Alsoufi, A.; Dlugogorski, B. Z.; Mackie, J. C.; Stockenhuber, M.; Kennedy, E. M.
- Relation
- 11th Australian Combustion Symposium, 2011. Proceedings of the 11th Australian Combustion Symposium 2011 (Shoal Bay, N.S.W. 29 November - 1 December, 2011) p. 175-177
- Relation
- http://sites.mecheng.adelaide.edu.au/combinst/index.php
- Publisher
- The Combustion Institute: Australian and New Zealand Section
- Resource Type
- conference paper
- Date
- 2011
- Description
- Using quantum chemical techniques, the standard gas-phase enthalpies of formation of chlorinated phenols were calculated by two high level composite methods. The standard Gibbs free energies of formation of the chlorinated phenols were also estimated. The results are compared to experimental and other theoretical studies and generally good agreement between experiments and model prediction is found. We subsequently assess the influence of the position of chlorine in the aromatic ring and isotope fractionation caused by 37Cl on the heat of formation of a series of polychlorinated phenols.
- Subject
- dioxins; thermodynamic data; isotope effect; heat of formation
- Identifier
- http://hdl.handle.net/1959.13/1035981
- Identifier
- uon:13195
- Identifier
- ISSN:1839-8170
- Language
- eng
- Full Text
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