A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals | NOVA. The University of Newcastle's Digital Repository

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Please use this identifier to cite or link to this item: http://hdl.handle.net/1959.13/921589

Title: A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals
Author/Creator: Alsoufi, Abdallah; Altarawneh, Mohammednoor; Dlugogorski, Bogdan Z.; Kennedy, Eric M.; Mackie, John C.
Institution: The University of Newcastle. Faculty of Engineering & Built Environment, School of Engineering
Description: Self-dimerisation of the three isomeric semiquinone radicals is considered herein. Optimised geometries and thermochemical parameters, in terms of heat of formation, entropy, heat capacity and Gibbs free energy of formation are provided for all possible cross coupling products. It is found that self-dimerisation of the three semiquinone radicals is not as thermodynamically favoured as the self-dimerisation of the phenoxy radical. Accordingly, the three isomeric semiquinone radicals can be regarded as less active precursors for the formation of dioxin compounds than phenoxy radicals.
Relation: Journal of Molecular Structure: THEOCHEM Vol. 958, Issue 1-3, p. 106-115
Publisher Link: http://dx.doi.org/10.1016/j.theochem.2010.07.036
Date: 2010
Publisher: Elsevier
Keyword(s): isomeric semiquinone radicals; phenoxy radical; self-dimerisation; dibenzo-p-dioxins and dibenzofurans (DD/DF)
Resource Type: journal article
Identifier: http://hdl.handle.net/1959.13/921589
Identifier: ISSN:0166-1280

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