Dynamics of Biradical Micro-reaction Between HCCO and CH(2Π)

Abstract

Abstract: The mechanism for the biradical reaction beween HCCO and CH(²^Π) was investigated theoretically by using the DFT-UB3LYP/6-311+G^** and the high-level electron-correlation UQCISD(T)/6-311+G^** at single-point. The dual-level direct dynamics method was employed to gain the information of potential energy surface for the title reaction. The rate constants were calculated over the range of temperature 1 000-2 500 K by using variational transition-state theory. The results show that the reaction mechanism of the title reaction involves three channels, producing C₂H₂+CO product. Channels 2 and 1 are the favorable routes. It is found that the variational effect for the rate constant calculation is very small in the studied temperature range. The reaction is exothermic.

Key words: Ketenyl radical(HCCO), Reaction mechanism, Density functional theory(DFT), Variational transition state

CLC Number:

O643

TrendMD:

LIU Peng-Jun, CHANG Ying-Fei, SUN Hao, SU Zhong-Min, WANG Rong-Shun . Dynamics of Biradical Micro-reaction Between HCCO and CH(²Π)[J]. Chem. J. Chinese Universities, 2005, 26(4): 723.

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Dynamics of Biradical Micro-reaction Between HCCO and CH(²Π)

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