Predicting the heat of formation of chlorinated phenols and associated chlorine isotopologues

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
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