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)
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله

چکیده انگلیسی
The mechanism and kinetic for the reaction of Pyrroleâ¯+â¯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 Pyrroleâ¯+â¯O reaction in the singlet surface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 513, 24 September 2018, Pages 50-57
Journal: Chemical Physics - Volume 513, 24 September 2018, Pages 50-57
نویسندگان
Yunju Zhang, Ruojing Song, Yuxi Sun, Jingyu Sun, Yizhen Tang, Rongshun Wang,