Journal of East China Normal University(Natural Science) >

2024 , Vol. 2024 >Issue 4: 57 - 64

DOI: https://doi.org/10.3969/j.issn.1000-5641.2024.04.006

Physics and Electronics

Gas phase formation mechanism of the interstellar molecule 1-cyano-1,3-butadiene

  • Huimin ZHENG ,
  • Xilin BAI ,
  • Qi’ang GONG ,
  • Tao YANG
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  • State Key Laboratory of Precision Spectroscopy, East China Normal University, Shanghai　200241, China

Received date: 2023-04-13

  Accepted date: 2023-05-19

  Online published: 2024-07-23

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Abstract

In this study, a combination of synchrotron vacuum ultraviolet photoionization experiments and quantum chemical calculations was employed to investigate the reaction mechanism between cyanomethyl radicals (·CH2CN) and propyne (C3H4) in high-temperature interstellar environments. The aim was to gain further insights into the formation mechanism of interstellar organic nitriles. By analyzing the photoionization mass spectra and photoionization efficiency curves, it was determined that the reaction may predominantly yield the open-chain isomers of 1-cyano-1,3-butadiene. Additionally, the reaction potential energy surface was explored at the B3LYP/cc-pVTZ level, revealing a barrierless addition of the cyanomethyl radical to acetylene. This addition mainly leads to the formation of gauche-E-1-cyano-1,3-butadiene and/or E-1-cyano-1,3-butadiene. Conversely, the more thermodynamically stable product, pyridine, exhibits a lower likelihood of formation.

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

Cite this article

Huimin ZHENG , Xilin BAI , Qi’ang GONG , Tao YANG . Gas phase formation mechanism of the interstellar molecule 1-cyano-1,3-butadiene[J]. Journal of East China Normal University(Natural Science), 2024 , 2024(4) : 57 -64 . DOI: 10.3969/j.issn.1000-5641.2024.04.006

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