کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4411602 1307600 2011 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Atmospheric oxidation mechanisms of polychlorinated dibenzo-p-dioxins are different from those of benzene and dibenzofuran: A theoretical prediction
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
Atmospheric oxidation mechanisms of polychlorinated dibenzo-p-dioxins are different from those of benzene and dibenzofuran: A theoretical prediction
چکیده انگلیسی

The reaction mechanisms of dibenzo-p-dioxin (DD) and 2,3,7,8-TCDD with OH radical have been studied using density functional theory calculations. Under the atmospheric conditions, ca 42% of DD + OH reaction proceeds as formation of DD − OH-β adduct, which will react with O2 slowly; while the rest will proceed as formation of DD − OH-γ adduct, which will decompose to the substituted phenoxy radical P1 by the fused-ring C–O bond cleavage. For 2,3,7,8-TCDD + OH, the reaction will predominantly form the substituted phenoxy radical P2. The reaction mechanisms are drastically different from the peroxy mechanism for the atmospheric oxidations of benzene and dibenzofuran.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 82, Issue 5, January 2011, Pages 782–785
نویسندگان
, ,