کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395387 | 1505662 | 2011 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the OH-initiated photodegradation mechanism of dicofol
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical studies on the OH-initiated photodegradation mechanism of dicofol Theoretical studies on the OH-initiated photodegradation mechanism of dicofol](/preview/png/5395387.png)
چکیده انگلیسی
Dicofol (2,2,2-trichloro-1,1-bis(4-chlorophenyl)ethanol) is an extensively used organochlorine acaricide. It has been regarded as an important environment pollutant because of its potential adverse effects on humans and the environment. In this paper, the OH-initiated photodegradation mechanism of dicofol is investigated elaborately and comprehensively at the B3LYP/6-311++G** level by performing DFT calculations. The frontier electron densities and bond dissociation energies are calculated to predict the position vulnerable to be attacked by OH radicals. The profile of the potential energy surface was constructed, and the possible pathways involved in the reaction are discussed. The theoretical studies show that OH attacking the C7-C8 bond and the addition of OH to the C12 atom of dicofol are both energetically and kinetically favorable pathways. The most dominant product of the photodegradation process is (C6H4Cl)2CO, which is in good agreement with the experimental observation result. More interestingly, one important precursor for forming PCDD/Fs, C6H4ClOH (4-CP), is detected in the degradation reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 365-370
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2â3, February 2011, Pages 365-370
نویسندگان
Xiaohua Ren, Youmin Sun, Li Zhu, Zhaojie Cui,