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Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium [Chemistry]
Proceedings of the National Academy of Sciences of the United States of America ( IF 9.412 ) Pub Date : 2021-05-11 , DOI: 10.1073/pnas.2101371118
Jeeno Jose, Alon Zamir, Tamar Stein

Polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles are believed to be widespread in different areas of the interstellar medium. However, the astronomical detection of specific aromatic molecules is extremely challenging. As a result, only a few aromatic molecules have been identified, and very little is known about how they are formed in different areas of the interstellar medium. Recently, McGuire et al. [Science 359, 202–205 (2018)] detected the simple aromatic molecule benzonitrile in Taurus Molecular Cloud-1. Although benzonitrile has been observed, the molecular mechanism for its formation is still unknown. In this study, we use quantum chemistry and ab initio molecular dynamics to model ionization processes of van der Waals clusters containing cyanoacetylene and acetylene molecules. We demonstrate computationally that the clusters' ionization leads to molecular formation. For pure cyanoacetylene clusters, we observe bond formation among two and three monomer units, whereas in mixed clusters, bond formation can also occur in up to four units. We show that the large amount of energy available to the system after ionization can lead to barrier crossing and the formation of complex molecules. Our study reveals the rich chemistry that is observed upon ionization of the clusters, with a wide variety of molecules being formed. Benzonitrile is among the observed molecules, and we study the potential energy path for its formation. These results also offer insights that can guide astronomers in their search for aromatic molecules in the interstellar medium.



中文翻译:

分子动力学揭示了星际介质相关条件下苯甲腈和其他分子的形成路径[化学]

据信多环芳族烃和多环芳族氮杂环广泛分布在星际介质的不同区域。但是,天文检测特定的芳香族分子极具挑战性。结果,仅识别出了少数芳香分子,而关于它们如何在星际介质的不同区域中形成的信息知之甚少。最近,McGuire等人。[科学359,202–205(2018)]在Taurus Molecular Cloud-1中检测到简单的芳香分子苯甲腈。尽管已观察到苄腈,但其形成的分子机理仍然未知。在这项研究中,我们使用量子化学和从头算分子动力学来模拟包含氰基乙炔和乙炔分子的范德华簇的电离过程。我们通过计算证明簇的电离导致分子形成。对于纯氰基乙炔簇,我们观察到两个和三个单体单元之间的键形成,而在混合簇中,最多四个单元中也可能发生键形成。我们表明,电离后可用于系统的大量能量可导致势垒穿越和复杂分子的形成。我们的研究揭示了簇离子化后观察到的丰富化学,形成了各种各样的分子。苯甲腈是观察到的分子之一,我们研究了其形成的势能路径。这些结果还提供了可指导天文学家在星际介质中寻找芳香分子的见解。

更新日期:2021-05-03
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