کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395385 1505662 2011 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Products and mechanism of the Cl-initiated atmospheric oxidation of furan: A theoretical study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Products and mechanism of the Cl-initiated atmospheric oxidation of furan: A theoretical study
چکیده انگلیسی
The products and mechanism of the reaction of Cl atoms with furan on the ground potential energy surface (PES) have been studied by high level quantum chemical methods. The PESs for the Cl + furan reaction in the presence of O2/CH3O2 have been constructed at the CCSD(T)/6-311+g(d,p) level of theory on the basis of the geometric parameters optimized at the MP2(full)/6-311+g(d,p) level of theory. The calculations indicate that the reaction of Cl atoms with furan proceeds mainly by initial addition of Cl atoms to the unsaturated carbon atoms of the furan ring, followed by the formation of two Cl-furan adducts IM1 and IM2 ( and ). Under atmospheric conditions, the Cl-furan adduct IM1 can react further with O2/CH3O2 to generate the major product P5 (5-chloro-2(5H)-furanone, ) and the secondary product P6 (butenedial, C(O)HCHCHC(O)H). The calculated results are consistent with the available experimental observations. Moreover, the additional product P5A (2-chloro-3(2H)-furanone, ) is also predicted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 963, Issues 2–3, February 2011, Pages 348-356
نویسندگان
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