کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5393101 | 1505552 | 2015 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical studies on the reactions of the simplest Criegee intermediate CH2OO with CH3CHO
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
- Five pathways to produce different products have been studied for the reactions of CH2OO with CH3CHO theoretically.
- The results show that the feasible reaction channels are Pathways A, B or C.
- This study can explain the formation mechanism of the experimental products.
The detailed potential energy surface for the reactions of Criegee intermediate (CI, CH2OO) with acetaldehyde (CH3CHO) has been investigated at CCSD(T)/AUG-cc-pVTZ//B3LYP/6-311++G(2d,2p) level of theory. The results show that the feasible products are HCHOÂ +Â CH3COOH, HCOOHÂ +Â CH3CHO or HCHOÂ +Â CH3CHOO obtained by different channels. These studies can explain the mechanism of the formation of the products obtained by the experiment.
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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 1074, 15 December 2015, Pages 142-149
Journal: Computational and Theoretical Chemistry - Volume 1074, 15 December 2015, Pages 142-149
نویسندگان
Wen-mei Wei, Xue Yang, Ren-hui Zheng, Yi-de Qin, Yun-kai Wu, Fan Yang,