A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals

Abdallah Alsoufi; Mohammednoor Altarawneh; Bogdan Z. Dlugogorski; Eric M. Kennedy; John C. Mackie

doi:10.1016/j.theochem.2010.07.036

A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals

Abdallah Alsoufi, Mohammednoor Altarawneh, Bogdan Z. Dlugogorski, Eric M. Kennedy, John C. Mackie

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	106-115
Number of pages	10
Journal	Journal of Molecular Structure: THEOCHEM
Volume	958
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2010.07.036
Publication status	Published - Oct 2010
Externally published	Yes

Keywords

Dibenzo-p-dioxins and dibenzofurans (DD/DF)
Isomeric semiquinone radicals
Phenoxy radical
Self-dimerisation

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/j.theochem.2010.07.036

Cite this

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title = "A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals",

abstract = "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.",

keywords = "Dibenzo-p-dioxins and dibenzofurans (DD/DF), Isomeric semiquinone radicals, Phenoxy radical, Self-dimerisation",

author = "Abdallah Alsoufi and Mohammednoor Altarawneh and Dlugogorski, {Bogdan Z.} and Kennedy, {Eric M.} and Mackie, {John C.}",

note = "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 ) . ",

year = "2010",

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doi = "10.1016/j.theochem.2010.07.036",

language = "English",

volume = "958",

pages = "106--115",

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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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A DFT study on the self-coupling reactions of the three isomeric semiquinone radicals

Abstract

Keywords

ASJC Scopus subject areas

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