کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10130157 | 1645319 | 2018 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computational investigation of the atmospheric oxidation reactions of polybrominated dibenzo-p-dioxins initiated by OH radicals
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موضوعات مرتبط
علوم زیستی و بیوفناوری
علوم محیط زیست
شیمی زیست محیطی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Computational investigation of the atmospheric oxidation reactions of polybrominated dibenzo-p-dioxins initiated by OH radicals Computational investigation of the atmospheric oxidation reactions of polybrominated dibenzo-p-dioxins initiated by OH radicals](/preview/png/10130157.png)
چکیده انگلیسی
Density functional theory (DFT) method was used to study OH-initiated atmospheric oxidative reactions of some polybrominated dibenzo-p-dioxins (PBDDs). B3LYP functional and 6-311++G (2df,p) basis set were applied to optimize molecular structures of all stationary points involved in the investigated reactions. The rate constants for key elementary reactions were estimated by means of transition state theory. The computational results demonstrate that all addition reactions of PBDDs with OH radicals can occur spontaneously at standard conditions, however, the OH addition reactions are very slow due to low atmospheric concentration of OH radicals. Addition reactions occurring at γ-C position dominate in OH addition of all PBDDs. With the number of bromine atoms substituting at α-sites increases, the overall rate coefficients of OH addition decrease. The succeeding addition reactions of PBDD-OH adducts with O2 take place hardly both thermodynamically and kinetically. ion reaction of H atoms by O2 is a governing route for PBDD-α(β)-adducts without bromine atoms at the same site, while the fused-ring CO bond fission is a main reaction channel for PBDD-γ-adducts, which will produce substituted phenoxy radicals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemosphere - Volume 212, December 2018, Pages 548-553
Journal: Chemosphere - Volume 212, December 2018, Pages 548-553
نویسندگان
Xiaolan Zeng, Yan Wang,