Hydrogenation of small aromatic heterocycles at low temperatures
ABSTRACT The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behaviour of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate...
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Veröffentlicht in: | Monthly notices of the Royal Astronomical Society 2021-08, Vol.505 (3), p.3157-3164 |
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creator | Miksch, April M Riffelt, Annalena Oliveira, Ricardo Kästner, Johannes Molpeceres, Germán |
description | ABSTRACT
The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behaviour of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate the presence of a parent molecule. In this study, we present the results of the theoretical evaluation of the hydrogenation reactions of different aromatic molecules (benzene, pyridine, pyrrole, furan, thiophene, silabenzene, and phosphorine). The viability of these reactions allows us to evaluate the resilience of these molecules to the most important reducing agent in the interstellar medium, the hydrogen atom (H). All significant reactions are exothermic and most of them present activation barriers, which are, in several cases, overcome by quantum tunnelling. Instanton reaction rate constants are provided between 50 and 500 K. For the most efficiently formed radicals, a second hydrogenation step has been studied. We propose that hydrogenated derivatives of furan and pyrrole, especially 2,3-dihydropyrrole, 2,5-dihydropyrrole, 2,3-dihydrofuran, and 2,5-dihydrofuran, are promising candidates for future interstellar detections. |
doi_str_mv | 10.1093/mnras/stab1514 |
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The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behaviour of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate the presence of a parent molecule. In this study, we present the results of the theoretical evaluation of the hydrogenation reactions of different aromatic molecules (benzene, pyridine, pyrrole, furan, thiophene, silabenzene, and phosphorine). The viability of these reactions allows us to evaluate the resilience of these molecules to the most important reducing agent in the interstellar medium, the hydrogen atom (H). All significant reactions are exothermic and most of them present activation barriers, which are, in several cases, overcome by quantum tunnelling. Instanton reaction rate constants are provided between 50 and 500 K. For the most efficiently formed radicals, a second hydrogenation step has been studied. We propose that hydrogenated derivatives of furan and pyrrole, especially 2,3-dihydropyrrole, 2,5-dihydropyrrole, 2,3-dihydrofuran, and 2,5-dihydrofuran, are promising candidates for future interstellar detections.</description><identifier>ISSN: 0035-8711</identifier><identifier>EISSN: 1365-2966</identifier><identifier>DOI: 10.1093/mnras/stab1514</identifier><language>eng</language><publisher>Oxford University Press</publisher><ispartof>Monthly notices of the Royal Astronomical Society, 2021-08, Vol.505 (3), p.3157-3164</ispartof><rights>2021 The Author(s) Published by Oxford University Press on behalf of Royal Astronomical Society 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c339t-234c4a867b216024916723f184ec636fe0072862f3a5782b7f521f751c299ea13</citedby><cites>FETCH-LOGICAL-c339t-234c4a867b216024916723f184ec636fe0072862f3a5782b7f521f751c299ea13</cites><orcidid>0000-0001-6178-7669 ; 0000-0001-8803-8684 ; 0000-0001-9472-3899</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,780,784,1603,27923,27924</link.rule.ids><linktorsrc>$$Uhttps://dx.doi.org/10.1093/mnras/stab1514$$EView_record_in_Oxford_University_Press$$FView_record_in_$$GOxford_University_Press</linktorsrc></links><search><creatorcontrib>Miksch, April M</creatorcontrib><creatorcontrib>Riffelt, Annalena</creatorcontrib><creatorcontrib>Oliveira, Ricardo</creatorcontrib><creatorcontrib>Kästner, Johannes</creatorcontrib><creatorcontrib>Molpeceres, Germán</creatorcontrib><title>Hydrogenation of small aromatic heterocycles at low temperatures</title><title>Monthly notices of the Royal Astronomical Society</title><description>ABSTRACT
The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behaviour of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate the presence of a parent molecule. In this study, we present the results of the theoretical evaluation of the hydrogenation reactions of different aromatic molecules (benzene, pyridine, pyrrole, furan, thiophene, silabenzene, and phosphorine). The viability of these reactions allows us to evaluate the resilience of these molecules to the most important reducing agent in the interstellar medium, the hydrogen atom (H). All significant reactions are exothermic and most of them present activation barriers, which are, in several cases, overcome by quantum tunnelling. Instanton reaction rate constants are provided between 50 and 500 K. For the most efficiently formed radicals, a second hydrogenation step has been studied. We propose that hydrogenated derivatives of furan and pyrrole, especially 2,3-dihydropyrrole, 2,5-dihydropyrrole, 2,3-dihydrofuran, and 2,5-dihydrofuran, are promising candidates for future interstellar detections.</description><issn>0035-8711</issn><issn>1365-2966</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFj01LAzEURYMoOFa3rrN1MW1ePic7pWgrFNzoengTE63MTEqSIvPvrVbXri5c7rlwCLkGNgdmxWIYE-ZFLtiBAnlCKhBa1dxqfUoqxoSqGwNwTi5y_mCMScF1RW7X02uKb37Eso0jjYHmAfueYorDoXL03Refoptc7zPFQvv4SYsfdj5h2SefL8lZwD77q9-ckZeH--flut48rR6Xd5vaCWFLzYV0EhttOg6acWlBGy4CNNI7LXTwjBneaB4EKtPwzgTFIRgFjlvrEcSMzI-_LsWckw_tLm0HTFMLrP32b3_82z__A3BzBOJ-99_2C7g7XiY</recordid><startdate>20210801</startdate><enddate>20210801</enddate><creator>Miksch, April M</creator><creator>Riffelt, Annalena</creator><creator>Oliveira, Ricardo</creator><creator>Kästner, Johannes</creator><creator>Molpeceres, Germán</creator><general>Oxford University Press</general><scope>AAYXX</scope><scope>CITATION</scope><orcidid>https://orcid.org/0000-0001-6178-7669</orcidid><orcidid>https://orcid.org/0000-0001-8803-8684</orcidid><orcidid>https://orcid.org/0000-0001-9472-3899</orcidid></search><sort><creationdate>20210801</creationdate><title>Hydrogenation of small aromatic heterocycles at low temperatures</title><author>Miksch, April M ; Riffelt, Annalena ; Oliveira, Ricardo ; Kästner, Johannes ; Molpeceres, Germán</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c339t-234c4a867b216024916723f184ec636fe0072862f3a5782b7f521f751c299ea13</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Miksch, April M</creatorcontrib><creatorcontrib>Riffelt, Annalena</creatorcontrib><creatorcontrib>Oliveira, Ricardo</creatorcontrib><creatorcontrib>Kästner, Johannes</creatorcontrib><creatorcontrib>Molpeceres, Germán</creatorcontrib><collection>CrossRef</collection><jtitle>Monthly notices of the Royal Astronomical Society</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext_linktorsrc</fulltext></delivery><addata><au>Miksch, April M</au><au>Riffelt, Annalena</au><au>Oliveira, Ricardo</au><au>Kästner, Johannes</au><au>Molpeceres, Germán</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Hydrogenation of small aromatic heterocycles at low temperatures</atitle><jtitle>Monthly notices of the Royal Astronomical Society</jtitle><date>2021-08-01</date><risdate>2021</risdate><volume>505</volume><issue>3</issue><spage>3157</spage><epage>3164</epage><pages>3157-3164</pages><issn>0035-8711</issn><eissn>1365-2966</eissn><abstract>ABSTRACT
The recent wave of detections of interstellar aromatic molecules has sparked interest in the chemical behaviour of aromatic molecules under astrophysical conditions. In most cases, these detections have been made through chemically related molecules, called proxies, that implicitly indicate the presence of a parent molecule. In this study, we present the results of the theoretical evaluation of the hydrogenation reactions of different aromatic molecules (benzene, pyridine, pyrrole, furan, thiophene, silabenzene, and phosphorine). The viability of these reactions allows us to evaluate the resilience of these molecules to the most important reducing agent in the interstellar medium, the hydrogen atom (H). All significant reactions are exothermic and most of them present activation barriers, which are, in several cases, overcome by quantum tunnelling. Instanton reaction rate constants are provided between 50 and 500 K. For the most efficiently formed radicals, a second hydrogenation step has been studied. We propose that hydrogenated derivatives of furan and pyrrole, especially 2,3-dihydropyrrole, 2,5-dihydropyrrole, 2,3-dihydrofuran, and 2,5-dihydrofuran, are promising candidates for future interstellar detections.</abstract><pub>Oxford University Press</pub><doi>10.1093/mnras/stab1514</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0001-6178-7669</orcidid><orcidid>https://orcid.org/0000-0001-8803-8684</orcidid><orcidid>https://orcid.org/0000-0001-9472-3899</orcidid></addata></record> |
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title | Hydrogenation of small aromatic heterocycles at low temperatures |
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