TY - JOUR
T1 - A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals
AU - Alsoufi, Abdallah
AU - Altarawneh, Mohammednoor
AU - Dlugogorski, Bogdan Z.
AU - Kennedy, Eric M.
AU - Mackie, John C.
N1 - Funding Information:
This research has been supported by a grant from the Australian Research Council and by a grant of computing time from the Australian Centre of Advanced Computing and Communications (ac 3 ) .
PY - 2010/10
Y1 - 2010/10
N2 - 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.
AB - 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.
KW - Dibenzo-p-dioxins and dibenzofurans (DD/DF)
KW - Isomeric semiquinone radicals
KW - Phenoxy radical
KW - Self-dimerisation
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U2 - 10.1016/j.theochem.2010.07.036
DO - 10.1016/j.theochem.2010.07.036
M3 - Article
AN - SCOPUS:77956785106
SN - 0166-1280
VL - 958
SP - 106
EP - 115
JO - Journal of Molecular Structure: THEOCHEM
JF - Journal of Molecular Structure: THEOCHEM
IS - 1-3
ER -