{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,12]],"date-time":"2026-07-12T03:24:24Z","timestamp":1783826664112,"version":"3.55.0"},"reference-count":49,"publisher":"MDPI AG","issue":"22","license":[{"start":{"date-parts":[[2022,11,11]],"date-time":"2022-11-11T00:00:00Z","timestamp":1668124800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Grant-in-Aid for Scientific Research from the Ministry of Education, Culture, Sports, Science and Technology of Japan","award":["20H05847"],"award-info":[{"award-number":["20H05847"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Benzene is the simplest building block of polycyclic aromatic hydrocarbons and has previously been found in the interstellar medium. Several barrierless reaction mechanisms for interstellar benzene formation that may operate under low-temperature and low-pressure conditions in the gas phase have been proposed. In this work, we studied different mechanisms for interstellar benzene formation based on acetylene cyclotrimerization catalyzed by Fe+ bound to solid water clusters through quantum chemistry calculations. We found that benzene is formed via a single-step process with one transition state from the three acetylene molecules on the Fe+(H2O)n (n = 1, 8, 10, 12 and 18) cluster surface. Moreover, the obtained mechanisms differed from those of single-atom catalysis, in which benzene is sequentially formed via multiple steps.<\/jats:p>","DOI":"10.3390\/molecules27227767","type":"journal-article","created":{"date-parts":[[2022,11,14]],"date-time":"2022-11-14T04:24:10Z","timestamp":1668399850000},"page":"7767","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Interstellar Benzene Formation Mechanisms via Acetylene Cyclotrimerization Catalyzed by Fe+ Attached to Water Ice Clusters: Quantum Chemistry Calculation Study"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8904-8673","authenticated-orcid":false,"given":"Tatsuhiro","family":"Murakami","sequence":"first","affiliation":[{"name":"Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama 338-8570, Japan"},{"name":"Department of Materials & Life Sciences, Faculty of Science & Technology, Sophia University, 7-1 Kioicho, Chiyoda-ku, Tokyo 102-8554, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0563-9236","authenticated-orcid":false,"given":"Toshiyuki","family":"Takayanagi","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Saitama University, Shimo-Okubo 255, Sakura-ku, Saitama 338-8570, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,11,11]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"L123","DOI":"10.1086\/318871","article-title":"Infrared space observatory\u2019s discovery of C4H2, C6H2, and benzene in CRL 618","volume":"546","author":"Cernicharo","year":"2001","journal-title":"Astrophys. 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