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DOI	10.1073/pnas.2101371118
	Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium
	Jose J.; Zamir A.; Stein T.
发表日期	2021
ISSN	0027-8424
卷号	118 期号:19
英文摘要	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, themolecular 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. © 2021 National Academy of Sciences. All rights reserved.
英文关键词	Ab initio; Benzonitrile; Molecular dynamic
语种	英语
scopus关键词	acetylene; benzonitrile; hydrogen; monomer; nitrogen; ab initio calculation; Article; chemical bond; ionization; molecular dynamics; quantum chemistry; structure analysis; substitution reaction; surface property
来源期刊	Proceedings of the National Academy of Sciences of the United States of America
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/238575
作者单位	Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem, 9190401, Israel
推荐引用方式 GB/T 7714	Jose J.,Zamir A.,Stein T.. Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium[J],2021,118(19).
APA	Jose J.,Zamir A.,&Stein T..(2021).Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium.Proceedings of the National Academy of Sciences of the United States of America,118(19).
MLA	Jose J.,et al."Molecular dynamics reveals formation path of benzonitrile and other molecules in conditions relevant to the interstellar medium".Proceedings of the National Academy of Sciences of the United States of America 118.19(2021).