کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375264 | 1504295 | 2009 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The DFT study on C-H activation of ethene by YNH+ and YC2H3N+ in gas phase
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Calculations based on density functional theory (DFT) have been carried out to investigate the multi-centered transition state (MCTS) reaction mechanisms associated with the gas-phase ion/molecule reaction of YNH+ with ethene. The potential energy surfaces (PESs), including both reaction pathways of hydrogen and ammonia elimination, have been explored and characterized. By contrast with ammonia elimination, dehydrogenation reaction channel is energetically favorable, which is in good agreement with the experimental observation. Moreover, the dominating product (YC2H3N+) can further react with ethene and the corresponding reaction mechanism which proceeds in a two-step manner and leads to the six-membered metallacyclic structure YC4H5N+, has also been investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 363, Issues 1â3, 18 September 2009, Pages 1-6
Journal: Chemical Physics - Volume 363, Issues 1â3, 18 September 2009, Pages 1-6
نویسندگان
Yong-Cheng Wang, Hui-Zhen Li, Zhi-Yuan Geng, Qing-Li Zhang, Yu-Bing Si, Qing-Yun Wang,