星际分子1-氰基-1,3-丁二烯的气相合成机制研究OA北大核心CSTPCD

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.