Degradation mechanism of PCDDs initiated by OH radical in Photo-Fenton oxidation technology: quantum chemistry and quantitative structure-activity relationship.
A detailed understanding of the degradation mechanism of polychlorinated dibenzo-p-dioxins (PCDDs) is of great necessity. In wastewater treatment, an important degradation process of PCDDs ascribes to its reaction with the photo-Fenton reagent. In this paper, the reaction of 2,3,7,8-TeCDD with OH radicals has been studied using high level molecular orbital theory. The profile of the potential energy surface is constructed. A complete description of the possible degradation mechanism in solution is provided. Two degradation mechanisms are proposed: ring-opening and adducting mechanism, adducting and ring-opening mechanism. The main products obtained are 4,5-dichlorinate-o-dihydroxybenzene and 4,5-dichlorinate-o-quinone. The study on the quantitative structure-activity relationship of these PCDDs is performed. The structure-activity model has been constructed, in which three structural parameters, RO5-C12, RO5-C13 and QC14, are found to be positively correlated to the degradation activities.
Environment Research Institute, Shandong University, Jinan 250100, PR China.
Xiaomin
X
Sun
Tingli
T
Sun
Qingzhu
Q
Zhang
Wenxing
W
Wang
D006861:Hydrogen Peroxide / Q000737:chemistry*; D017665:Hydroxyl Radical / Q000737:chemistry / Q000528:radiation effects; D007501:Iron / Q000737:chemistry*; D010084:Oxidation-Reduction; D019800:Phenol / Q000737:chemistry; D010777:Photochemistry / Q000379:methods*; D000072317:Polychlorinated Dibenzodioxins / Q000031:analogs & derivatives* / Q000737:chemistry / Q000528:radiation effects; D021281:Quantitative Structure-Activity Relationship; D011789:Quantum Theory; D011809:Quinones / Q000737:chemistry; D014865:Waste Disposal, Fluid / Q000379:methods*
C045076:Fenton's reagent; D000072317:Polychlorinated Dibenzodioxins; D011809:Quinones; D017665:Hydroxyl Radical; D019800:Phenol; D006861:Hydrogen Peroxide; D007501:Iron