华东师范大学学报（自然科学版）Issue(4)：61-68,8.DOI:10.3969/j.issn.1000-5641.2025.04.006
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
Theoretical study on the formation mechanism of interstellar molecule 1-cyano-1,3-butadiene in a high-temperature interstellar environment
杨悦 1杨涛 1金之豪1
作者信息
- 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
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摘要
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.关键词
反应动力学/1-氰基-1/3-丁二烯/星际分子Key words
reaction dynamics/1-cyano-1/3-butadiene/interstellar molecules分类
数理科学引用本文复制引用
杨悦,杨涛,金之豪..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[J].华东师范大学学报（自然科学版）,2025,(4):61-68,8.
