乙腈与被捕获的平动冷乙炔阳离子的反应
Reactions of Acetonitrile with Trapped, Translationally Cold Acetylene Cations
AI总结：
本研究在模拟星际介质的冷离子阱条件下，测量乙炔阳离子与乙腈的反应，结合同位素实验和量子化学计算明确产物及放热反应路径，深化对天体化学相关离子-分子反应的理解。
摘要：
本研究在耦合飞行时间质谱仪的线性Paul离子阱中测量了乙炔阳离子（C₂H₂⁺）与乙腈（CH₃CN）的反应。C₂H₂⁺与CH₃CN均因在天体化学中丰度较高，且被认为与理解前生命化学相关而受到关注。观测到的初级产物为c-C₃H₃⁺、C₃H₄⁺和C₂NH₃⁺。后两种产物会与过量的CH₃CN反应，生成次级产物C₂NH₄⁺（质子化乙腈）。通过反应物氘代的同位素取代方法，可验证这些离子产物的分子式。研究借助量子化学计算探究了初级产物的反应路径与热力学性质，证实存在生成C₂NH₃⁺的两种异构体、C₃H₄⁺的两种异构体以及环丙烯基阳离子c-C₃H₃⁺的放热路径。本研究在模拟星际介质的条件下，深化了我们对两种天体化学丰度分子之间相关离子-分子反应的动力学与产物的认识。
英文摘要：
The reaction of the acetylene cation (C2H2+) with acetonitrile (CH3CN) is measured in a linear Paul ion trap coupled to a time-of-flight mass spectrometer. C2H2+ and CH3CN are both noted for their astrochemical abundance and predicted relevance for understanding prebiotic chemistry. The observed primary products are c-C3H3+, C3H4+ and C2NH3+. The latter two products react with excess CH3CN to form the secondary product C2NH4+, protonated acetonitrile. The molecular formula of these ionic products can be verified with the aid of isotope substitution via deuteration of the reactants. Primary product reaction pathways and thermodynamics are investigated with quantum chemical calculations and demonstrate exothermic pathways to two isomers of C2NH3+, two isomers of C3H4+, and the cyclopropenyl cation c-C3H3+. This study deepens our understanding of the dynamics and products of a pertinent ion-molecule reaction between two astrochemically abundant molecules in conditions that mimic those of the interstellar medium.
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