华东师范大学学报（自然科学版）Issue(4)：57-64,8.DOI:10.3969/j.issn.1000-5641.2024.04.006
星际分子1-氰基-1,3-丁二烯的气相合成机制研究
Gas phase formation mechanism of the interstellar molecule 1-cyano-1,3-butadiene
摘要
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.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
郑慧敏,白西林,龚起昂,杨涛..星际分子1-氰基-1,3-丁二烯的气相合成机制研究[J].华东师范大学学报（自然科学版）,2024,(4):57-64,8.基金项目
上海市自然科学基金(22ZR1421400) （22ZR1421400）
