华东师范大学学报(自然科学版) ›› 2025, Vol. 2025 ›› Issue (4): 61-68.doi: 10.3969/j.issn.1000-5641.2025.04.006

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星际分子1-氰基-1,3-丁二烯在高温星际环境中生成机制的理论研究

杨悦, 杨涛, 金之豪*()   

  1. 华东师范大学 精密光谱科学与技术国家重点实验室/精密光谱科学与技术高等研究院, 上海 200241
  • 收稿日期:2024-04-16 接受日期:2025-03-26 出版日期:2025-07-25 发布日期:2025-07-19
  • 通讯作者: 金之豪 E-mail:zhjin@chem.ecnu.edu.cn

Theoretical study on the formation mechanism of interstellar molecule 1-cyano-1,3-butadiene in a high-temperature interstellar environment

Yue YANG, Tao YANG, Zhihao JIN*()   

  1. State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai 200241, China
  • Received:2024-04-16 Accepted:2025-03-26 Online:2025-07-25 Published:2025-07-19
  • Contact: Zhihao JIN E-mail:zhjin@chem.ecnu.edu.cn

摘要:

通过量子化学计算, 探究了星际分子1-氰基-1,3-丁二烯(C5H5N)在高温星际环境中的生成机制. 以氰甲基自由基 (CH2CN) 与丙炔或丙二烯 (C3H4) 作为反应起始物, 在B3LYP/cc-pVTZ水平上计算了相应的反应势能面、反应速率与产物分支比, 从而深化了星际有机腈分子动力学的研究. 通过分析反应势能面及反应分支比, 确定反应主要产生1-氰基-1,3-丁二烯或其异构体. 反应初始步骤为氰甲基自由基无势垒地加成到丙炔或丙二烯末端碳原子上, 主要产生E-1-氰基-1,3-丁二烯和Z-1-氰基-1,3-丁二烯这两种产物.

关键词: 反应动力学, 1-氰基-1, 3-丁二烯, 星际分子

Abstract:

The formation mechanism of interstellar molecule 1-cyano-1,3-butadiene (C5H5N) in high-temperature interstellar environments was explored via quantum chemical calculations. Using cyanomethyl radical (CH2CN) and propyne/allene (C3H4) as reaction starting materials, the corresponding reaction potential energy surface, reaction rate, and product branch ratio were calculated at the B3LYP/cc-pVTZ level, thus deepening the study of interstellar isomers. The initial step of the reaction is the barrier-free addition of cyanomethyl radicals to the terminal carbon atoms of propyne/allene, which primarily produces E-1-cyano-1,3-butadiene and Z-1-cyano-1,3-butadiene. The research represents a class of reactions involving cyano-substituted hydrocarbons and other unsaturated hydrocarbons that has not been fully explored. The result is beneficial for clarifying the non-equilibrium reactions involved in the formation of organic nitriles, guiding researchers to have a more comprehensive understanding of the formation of organic nitriles.

Key words: reaction dynamics, 1-cyano-1, 3-butadiene, interstellar molecules

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