Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5375264 | Chemical Physics | 2009 | 6 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
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Authors
Yong-Cheng Wang, Hui-Zhen Li, Zhi-Yuan Geng, Qing-Li Zhang, Yu-Bing Si, Qing-Yun Wang,