Reactions of Acetonitrile with Trapped, Translationally Cold Acetylene Cations
Reactions of Acetonitrile with Trapped, Translationally Cold Acetylene Cations
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DOI：
10.1021/acs.jpca.3c00914
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发表时间：
2023-06-08
影响因子：
2.9
通讯作者：
Lewandowski, H. J.
中科院分区：
文献类型：
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作者：
Krohn, O. A.;Catani, K. J.;Lewandowski, H. J.
乙炔阳离子（C2 H2（+））与乙腈（CH 3CN）的反应是在线性Paul离子阱中与飞行时间质谱仪联用测量的。C2 H2（+）和CH 3CN都以其丰富的天体化学性质而闻名，并被预测与理解生命前化学有关。主要产物为c-C_3 H_3（+）、C_3H_4（+）和C_2NH_3（+），后两种产物与过量的CH_3CN反应生成次级产物C_2NH_4（+），即质子化乙腈。这些离子产物的分子式可以借助于反应物的氘代同位素取代来证实。用量子化学方法研究了初级产物的反应途径和热力学，证明了C_2NH_3（+）的两种异构体、C_3H_4（+）的两种异构体和环丙烯基阳离子c-C_3 H_3（+）的热力学途径。这项研究加深了我们对两种天体化学丰富的分子在模拟星际介质条件下发生相关离子分子反应的动力学和产物的理解。
The reaction of the acetylene cation (C2H2 (+)) with acetonitrile (CH3CN) is measuredina linear Paul ion trap coupled to a time-of-flight mass spectrometer.C2H2 (+) and CH3CN are bothnoted for their astrochemical abundance and predicted relevance forunderstanding prebiotic chemistry. The observed primary products are c-C3H3 (+), C3H4 (+), and C2NH3 (+).The latter two products react with excess CH3CN to formthe secondary product C2NH4 (+), protonatedacetonitrile. The molecular formula of these ionic products can beverified with the aid of isotope substitution via deuteration of thereactants. Primary product reaction pathways and thermodynamics areinvestigated with quantum chemical calculations and demonstrate exothermicpathways to two isomers of C2NH3 (+), two isomers of C3H4 (+), and thecyclopropenyl cation c-C3H3 (+). This study deepens our understanding of the dynamicsand products of a pertinent ion-molecule reaction between twoastrochemically abundant molecules in conditions that mimic thoseof the interstellar medium.