Yan qi, Ke-li Han, Antonio J. C. Varandas. Direct Dynamics Simulation of Reaction Between F2 and Ethylene[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 109-112. doi: 10.1360/cjcp2007.20(2).109.4
Citation: Yan qi, Ke-li Han, Antonio J. C. Varandas. Direct Dynamics Simulation of Reaction Between F2 and Ethylene[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 109-112. doi: 10.1360/cjcp2007.20(2).109.4

Direct Dynamics Simulation of Reaction Between F2 and Ethylene

doi: 10.1360/cjcp2007.20(2).109.4
Funds:  This work was supported by the National Key BasicResearch Special Funds (No. 1999075302), the Knowledge Innovation Program of the Chinese Academy of Sciences (INF105-SCE-02-08) and the National Natural Science Foundation of China (No.20373071, No.20333050).
  • Received Date: 2005-08-28
  • Direct dynamics within the framework of DFT was used to study the long-time puzzling mechanism of the reaction between F2 and ethylene. Three types of reactions are widely accepted : F atom elimination reaction, HF elimination reaction and the addition reaction. Several reaction mechanisms have been proposed, but only the radical mechanism can reasonably explain the initial reaction at low temperature. In this article, our calculations support the radical mechanism and the reaction mechanisms of the three reactions, and they are described in detail by trajectory simulation. The reactions in a cryogenic matrix with the reaction mechanism were also discussed.
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Direct Dynamics Simulation of Reaction Between F2 and Ethylene

doi: 10.1360/cjcp2007.20(2).109.4
Funds:  This work was supported by the National Key BasicResearch Special Funds (No. 1999075302), the Knowledge Innovation Program of the Chinese Academy of Sciences (INF105-SCE-02-08) and the National Natural Science Foundation of China (No.20373071, No.20333050).

Abstract: Direct dynamics within the framework of DFT was used to study the long-time puzzling mechanism of the reaction between F2 and ethylene. Three types of reactions are widely accepted : F atom elimination reaction, HF elimination reaction and the addition reaction. Several reaction mechanisms have been proposed, but only the radical mechanism can reasonably explain the initial reaction at low temperature. In this article, our calculations support the radical mechanism and the reaction mechanisms of the three reactions, and they are described in detail by trajectory simulation. The reactions in a cryogenic matrix with the reaction mechanism were also discussed.

Yan qi, Ke-li Han, Antonio J. C. Varandas. Direct Dynamics Simulation of Reaction Between F2 and Ethylene[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 109-112. doi: 10.1360/cjcp2007.20(2).109.4
Citation: Yan qi, Ke-li Han, Antonio J. C. Varandas. Direct Dynamics Simulation of Reaction Between F2 and Ethylene[J]. Chinese Journal of Chemical Physics , 2007, 20(2): 109-112. doi: 10.1360/cjcp2007.20(2).109.4

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