کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7837070 1504160 2018 18 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Mechanistic and kinetic study on the reaction of Pyrrole (C4H5N) with O(3P)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Mechanistic and kinetic study on the reaction of Pyrrole (C4H5N) with O(3P)
چکیده انگلیسی
The mechanism and kinetic for the reaction of Pyrrole + O(3P) has been investigated using CCSD(T)//M06-2X method with multichannel RRKM-TST calculation. On the triplet surface, four product channels corresponding to α-C-addition, β-C-addition, N-addition and direct H-abstraction have been characterized for the first time. The rate constants and branching ratios for twelve product channels are calculated. It is predicted that the total rate coefficients vary with temperature, and exhibit strong positive temperature dependence. Moreover, the total rate coefficients are independence pressure. On the singlet surface, the atomic oxygen can easily add to the CC double bond or the N atom of Pyrrole forming intermediate s-IM1or s-IM2; both approaches were found to be barrierless. It is indicated that the singlet reaction exhibits a marked difference from the triplet reaction. This calculation is useful to simulate experimental investigations of the Pyrrole + O reaction in the singlet surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 513, 24 September 2018, Pages 50-57
نویسندگان
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