{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T01:27:00Z","timestamp":1787016420617,"version":"build-2736575974"},"reference-count":76,"publisher":"American Association for the Advancement of Science (AAAS)","issue":"37","content-domain":{"domain":["www.science.org"],"crossmark-restriction":true},"short-container-title":["Sci. Adv."],"published-print":{"date-parts":[[2024,9,13]]},"abstract":"<jats:p>\n                    We present the systematic exploration of various potential energy surfaces for systems with C\n                    <jats:sub>6<\/jats:sub>\n                    H\n                    <jats:sub>\n                      6\u2013\n                      <jats:italic>x<\/jats:italic>\n                    <\/jats:sub>\n                    (\n                    <jats:italic>x<\/jats:italic>\n                    = 0, 1, 2, or 3) empirical formula using an automatic search approach. The primary objective of this study is to identify reaction pathways that lead to the creation of benzene,\n                    <jats:italic>o<\/jats:italic>\n                    -benzyne, and other rings. These pathways initiate with a barrierless recombination reaction and involve subsequent isomerization reactions with submerged transition states until the final product is reached. The reported reaction profiles are consistent with the existing conditions in the interstellar medium if the hot complex formed can cool down through radiative relaxation. Recent studies on the deactivation of polyaromatic hydrocarbons (PAHs) support the possibility of these reactions taking place. The C\n                    <jats:sub>6<\/jats:sub>\n                    -membered rings are considered precursors of PAHs, and our focus is on identifying pathways originating from the barrierless recombination of reactive molecules known to exist in the interstellar medium, with potential implications in other environments.\n                  <\/jats:p>","DOI":"10.1126\/sciadv.adq4077","type":"journal-article","created":{"date-parts":[[2024,9,11]],"date-time":"2024-09-11T14:00:35Z","timestamp":1726063235000},"update-policy":"https:\/\/doi.org\/10.34133\/aaas_crossmark","source":"Crossref","is-referenced-by-count":10,"title":["Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C\n                    <sub>6<\/sub>\n                    -membered rings"],"prefix":"10.1126","volume":"10","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4204-3474","authenticated-orcid":true,"given":"Marta","family":"Casti\u00f1eira Reis","sequence":"first","affiliation":[{"name":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3xica e Materiais Moleculares (CIQUS), Campus Vida, 15782, Universidade de Santiago de Compostela, C\/Jenaro de la Fuente s\/n, Santiago de Compostela, Spain."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6221-4977","authenticated-orcid":true,"given":"Emilio","family":"Mart\u00ednez N\u00fa\u00f1ez","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica F\u00edsica, Facultade de Qu\u00edmica, Campus Vida, 15782, Universidade de Santiago de Compostela, Avda. das Ciencias s\/n, Santiago de Compostela, Spain."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6468-1592","authenticated-orcid":true,"given":"Antonio","family":"Fern\u00e1ndez Ramos","sequence":"additional","affiliation":[{"name":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3xica e Materiais Moleculares (CIQUS), Campus Vida, 15782, Universidade de Santiago de Compostela, C\/Jenaro de la Fuente s\/n, Santiago de Compostela, Spain."},{"name":"Departamento de Qu\u00edmica F\u00edsica, Facultade de Qu\u00edmica, Campus Vida, 15782, Universidade de Santiago de Compostela, Avda. das Ciencias s\/n, Santiago de Compostela, Spain."}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"221","reference":[{"key":"e_1_3_2_2_2","doi-asserted-by":"publisher","DOI":"10.1086\/318871"},{"key":"e_1_3_2_3_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202141660"},{"key":"e_1_3_2_4_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202141156"},{"key":"e_1_3_2_5_2","doi-asserted-by":"publisher","DOI":"10.3847\/2041-8213\/abfd3a"},{"key":"e_1_3_2_6_2","doi-asserted-by":"publisher","DOI":"10.3847\/2041-8213\/ac92f4"},{"key":"e_1_3_2_7_2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.astro.46.060407.145211"},{"key":"e_1_3_2_8_2","first-page":"133","article-title":"Interstellar polycylic aromatic hydrocarbons: From space to the laboratory","volume":"35","author":"Joblin C.","year":"2009","unstructured":"C. Joblin, G. Mulas, Interstellar polycylic aromatic hydrocarbons: From space to the laboratory. Eur. Astron. Soc. Publ. Ser. 35, 133\u2013152 (2009).","journal-title":"Eur. Astron. Soc. Publ. Ser."},{"key":"e_1_3_2_9_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c08310"},{"key":"e_1_3_2_10_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.abb7535"},{"key":"e_1_3_2_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemosphere.2021.132793"},{"key":"e_1_3_2_12_2","doi-asserted-by":"publisher","DOI":"10.1021\/ar8001365"},{"key":"e_1_3_2_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp301775z"},{"key":"e_1_3_2_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp205795h"},{"key":"e_1_3_2_15_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-023-06075-8"},{"key":"e_1_3_2_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp030375h"},{"key":"e_1_3_2_17_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202140553"},{"key":"e_1_3_2_18_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202140434"},{"key":"e_1_3_2_19_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2227378"},{"key":"e_1_3_2_20_2","doi-asserted-by":"publisher","DOI":"10.3389\/fspas.2021.811342"},{"key":"e_1_3_2_21_2","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-36092-0"},{"key":"e_1_3_2_22_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.102.012820"},{"key":"e_1_3_2_23_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23790"},{"key":"e_1_3_2_24_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.02.013"},{"key":"e_1_3_2_25_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.7b07361"},{"key":"e_1_3_2_26_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00701"},{"key":"e_1_3_2_27_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b01014"},{"key":"e_1_3_2_28_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2019.106947"},{"key":"e_1_3_2_29_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26734"},{"key":"e_1_3_2_30_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00046"},{"key":"e_1_3_2_31_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.2c06558"},{"key":"e_1_3_2_32_2","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP02175H"},{"key":"e_1_3_2_33_2","doi-asserted-by":"publisher","DOI":"10.1021\/acsphyschemau.1c00051"},{"key":"e_1_3_2_34_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1323224"},{"key":"e_1_3_2_35_2","doi-asserted-by":"crossref","unstructured":"M. Castineira Reis E. Martinez-Nunez A. Fernandez-Ramos Comprehensive computational automated search of barrierless reactions leading to the formation of benzene and other C6-membered rings (2024). https:\/\/zenodo.org\/records\/11175641.","DOI":"10.1126\/sciadv.adq4077"},{"key":"e_1_3_2_36_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a042"},{"key":"e_1_3_2_37_2","doi-asserted-by":"publisher","DOI":"10.1016\/0010-2180(92)90124-8"},{"key":"e_1_3_2_38_2","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abf0360"},{"key":"e_1_3_2_39_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp050640u"},{"key":"e_1_3_2_40_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2006.07.259"},{"key":"e_1_3_2_41_2","doi-asserted-by":"publisher","DOI":"10.1029\/2002JE001896"},{"key":"e_1_3_2_42_2","doi-asserted-by":"publisher","DOI":"10.1086\/156936"},{"key":"e_1_3_2_43_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.457780"},{"key":"e_1_3_2_44_2","doi-asserted-by":"publisher","DOI":"10.1086\/175070"},{"key":"e_1_3_2_45_2","doi-asserted-by":"publisher","DOI":"10.1086\/312711"},{"key":"e_1_3_2_46_2","doi-asserted-by":"publisher","DOI":"10.1086\/181646"},{"key":"e_1_3_2_47_2","doi-asserted-by":"publisher","DOI":"10.1086\/185943"},{"key":"e_1_3_2_48_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202140482"},{"key":"e_1_3_2_49_2","first-page":"L5","article-title":"Detection of the hyperfine structure of the C5H radical","volume":"172","author":"Cernicharo J.","year":"1987","unstructured":"J. Cernicharo, M. Guelin, C. M. Walmsley, Detection of the hyperfine structure of the C5H radical. Astron. Astrophys. 172, L5 (1987).","journal-title":"Astron. Astrophys."},{"key":"e_1_3_2_50_2","doi-asserted-by":"publisher","DOI":"10.1086\/310622"},{"key":"e_1_3_2_51_2","doi-asserted-by":"publisher","DOI":"10.1086\/185944"},{"key":"e_1_3_2_52_2","doi-asserted-by":"publisher","DOI":"10.1086\/184581"},{"key":"e_1_3_2_53_2","doi-asserted-by":"publisher","DOI":"10.1039\/B618179A"},{"key":"e_1_3_2_54_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.241.4871.1319"},{"key":"e_1_3_2_55_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202244063"},{"key":"e_1_3_2_56_2","doi-asserted-by":"publisher","DOI":"10.1086\/184507"},{"key":"e_1_3_2_57_2","doi-asserted-by":"publisher","DOI":"10.1086\/185036"},{"key":"e_1_3_2_58_2","first-page":"319","article-title":"Observations of the cyclic C3H radical in the interstellar medium","volume":"239","author":"Mangum J. G.","year":"1990","unstructured":"J. G. Mangum, A. Wootten, Observations of the cyclic C3H radical in the interstellar medium. Astron. Astrophys. 239, 319 (1990).","journal-title":"Astron. Astrophys."},{"key":"e_1_3_2_59_2","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202245018"},{"key":"e_1_3_2_60_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1667-x"},{"key":"e_1_3_2_61_2","unstructured":"J. J. P. Stewart \u201cMOPAC2016 \u201d 2016; http:\/\/openmopac.net\/MOPAC2016.html; 10th May 2024."},{"key":"e_1_3_2_62_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct800246v"},{"key":"e_1_3_2_63_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"e_1_3_2_64_2","unstructured":"M. J. Frisch G. W. Trucks H. B. Schlegel G. E. Scuseria M. A. Robb J. R. Cheeseman G. Scalmani V. Barone G. A. Petersson H. Nakatsuji X. Li M. Caricato A. V. Marenich J. Bloino B. G. Janesko R. Gomperts B. Mennucci H. P. Hratchian J. V. Ortiz A. F. Izmaylov J. L. Sonnenberg D. Williams-Young F. Ding F. Lipparini F. Egidi J. Goings B. Peng A. Petrone T. Henderson D. Ranasinghe V. G. Zakrzewski J. Gao N. Rega G. Zheng W. Liang M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven K. Throssell J. A. Montgomery Jr. J. E. Peralta F. Ogliaro M. J. Bearpark J. J. Heyd E. N. Brothers K. N. Kudin V. N. Staroverov T. A. Keith R. Kobayashi J. Normand K. Raghavachari A. P. Rendell J. C. Burant S. S. Iyengar J. Tomasi M. Cossi J. M. Millam M. Klene C. Adamo R. Cammi J. W. Ochterski R. L. Martin K. Morokuma O. Farkas J. B. Foresman D. J. Fox Gaussian 16 Revision B.01 (Gaussian Inc. 2016)."},{"key":"e_1_3_2_65_2","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.82"},{"key":"e_1_3_2_66_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct100326h"},{"key":"e_1_3_2_67_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1616208113"},{"key":"e_1_3_2_68_2","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b12773"},{"key":"e_1_3_2_69_2","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP03414J"},{"key":"e_1_3_2_70_2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00869"},{"key":"e_1_3_2_71_2","unstructured":"D. Garay-Ruiz Visualization Tools for AutoMeKin (Institute of Chemical Research of Catalonia 2021)."},{"key":"e_1_3_2_72_2","first-page":"L1","article-title":"Tentative detection of the C5H radical","volume":"164","author":"Cernicharo J.","year":"1986","unstructured":"J. Cernicharo, C. Kahane, J. G\u00f3mez-Gonz\u00e1lez, M. Gu\u00e9lin, Tentative detection of the C5H radical. Astron. Astrophys. 164, L1 (1986).","journal-title":"Astron. Astrophys."},{"key":"e_1_3_2_73_2","first-page":"L5","article-title":"Detection of the 2\u03a03\/2 state of C5H","volume":"167","author":"Cernicharo J.","year":"1986","unstructured":"J. Cernicharo, C. Kahane, J. G\u00f3mez-Gonz\u00e1lez, Detection of the 2\u03a03\/2 state of C5H. Astron. Astrophys. 167, L5 (1986).","journal-title":"Astron. Astrophys."},{"key":"e_1_3_2_74_2","doi-asserted-by":"publisher","DOI":"10.3847\/1538-4357\/ac222c"},{"key":"e_1_3_2_75_2","doi-asserted-by":"publisher","DOI":"10.3389\/fspas.2022.1051535"},{"key":"e_1_3_2_76_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp970596l"},{"key":"e_1_3_2_77_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00980a053"}],"container-title":["Science Advances"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.science.org\/doi\/pdf\/10.1126\/sciadv.adq4077","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,11,27]],"date-time":"2024-11-27T19:57:07Z","timestamp":1732737427000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.science.org\/doi\/10.1126\/sciadv.adq4077"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,9,13]]},"references-count":76,"journal-issue":{"issue":"37","published-print":{"date-parts":[[2024,9,13]]}},"alternative-id":["10.1126\/sciadv.adq4077"],"URL":"https:\/\/doi.org\/10.1126\/sciadv.adq4077","relation":{},"ISSN":["2375-2548"],"issn-type":[{"value":"2375-2548","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,9,13]]},"assertion":[{"value":"2024-05-14","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-08-06","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2024-09-11","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"eadq4077"}}