Ab initio and direct dynamics study on the hydrogen abstraction reaction C2H3 + CH3CHO
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- 作者：Chaoxu Chen ; Jinou Song ; songjinou@tju.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Chonglin Song ; Gang Lv ; Zhijun Li ; lizhijundd@163.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Vinyl radical ; Acetaldehyde ; Rate constant ; Conventional transition state theory ; Tunneling effect
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 January 2016
- 年：2016
- 卷：1075
- 期：Complete
- 页码：63-69
- 全文大小：860 K
文摘
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The mechanism for the hydrogen abstraction reaction C2H3 + CH3CHO has been investigated.
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Two abstraction channels have been identified for the production of C2H4 + CH2CHO and C2H4 + CH3CO.
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The potential barrier heights of the corresponding transition states TSR/P1 and TSR/P2 were predicted.
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The rate constants for the two H-abstraction channels were calculated.
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The channel producing C2H4 + CH3CO remains predominant throughout the entire studied temperature range.