Thermodynamic insights on pathways to formation of chlorinated dioxins and dibenzofurans

Document Type

Article

Publication Date

1-1-1991

Abstract

A method is developed for estimation of thermodynamic properties of multiply substituted aromatics inclusive of chlorinated dioxins and dibenzofurans based on principles of group additivity and non-next-nearest neighbor interactions on the aromatic ring. This includes estimates of bond energies, entropies and heat capacities of radical intermediates in pathways to chlorodioxin formation. We use these thermo calculations to show the feasibility of several elementary reaction pathways leading to dioxin formation, where the presence of chlorine acts to enhance or lower the Gibbs free energy of the reactions. © 1991.

Identifier

0026334197 (Scopus)

Publication Title

Chemosphere

External Full Text Location

https://doi.org/10.1016/0045-6535(91)90147-6

ISSN

00456535

First Page

1221

Last Page

1232

Issue

8-10

Volume

23

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