THERMODYNAMIC INSIGHTS ON PATHWAYS TO FORMATION OF CHLORINATED DIOXINS AND DIBENZOFURANS

被引：23
|
作者：
BOZZELLI, JW
WU, YPG
RITTER, ER
机构：
[1] Department of Chemical Engineering and Chemistry, New Jersey Institute of Technology, Newark
来源：
CHEMOSPHERE | 1991年 / 23卷 / 8-10期
关键词：
D O I：
10.1016/0045-6535(91)90147-6
中图分类号：
X [环境科学、安全科学];
学科分类号：
08 ; 0830 ;
摘要：
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.
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收藏
页码：1221 / 1232
页数：12
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