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Environmental Science: Environmental Chemistry
Dioxin/Furan Combustion Profiles in Flue Gas from High-Temperature Processes, Part 2: Approach to a Thermodynamically-Controlled Reaction Variant by Means of the Semi-Empirical Molecular-Orbital Method Using the MOPAC Package of Programmes
Peter Luthardt; Jochen Schulte
Corresponding author:: Dr. Peter Luthardt, GfA Gesellschaft für Arbeitsplatz- und Umweltanalytik mbH, Otto-Hahn-Straße 22, D-48161 Münster-Roxel, Germany; e-mail: pluthardt@gfa-ms.de
DOI: http://dx.doi.org/ehs2001.06.008.2
Different mechanisms operating downstream from high temperature processes lead to the formation of polychlorinated dibenzo(p)dioxins (PCDDs) and polychlorinated dibenzofurans (PCDFs). Independent of the level of concentration, these mechanisms lead to comparable PCDD/F patterns, as has been observed from the proportion of single congeners to the total of 17 2,3,7,8-Cl-substituted congeners or to the individual homologue groups related to the sum of the homologue tetra to octa CDD/F groups. A comparison of these so-called combustion profiles with the congeners Heats of Formation (HOF), as calculated via semi-empirical molecular orbital methods, may provide an idea of the course of the thermodynamically-forced reaction. | | Keywords: 17. BImSchV; Combustion profiles, de novo synthesis; exhaust fumes; heating system; high-temperature processes; MOPAC; PCDD/F; polychlorinated dibenzo(p)dioxins (PCDD); polychlorinated dibenzofurans (PCDF); semi-empirical methods; thermodynamic; waste inc |
1 EHS (6) 1-7 (2001)
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