{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T14:38:44Z","timestamp":1786977524678,"version":"build-2736575974"},"reference-count":34,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2026,3,21]],"date-time":"2026-03-21T00:00:00Z","timestamp":1774051200000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"},{"start":{"date-parts":[[2026,3,21]],"date-time":"2026-03-21T00:00:00Z","timestamp":1774051200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/doi.wiley.com\/10.1002\/tdm_license_1.1"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2026,3,27]]},"abstract":"<jats:p>We investigate the fragmentation chemistry of 2,3\u2010diaminomaleonitrile (DAMN), a key hydrogen cyanide (HCN) tetramer in prebiotic synthesis, aiming to reproduce products observed in laser ablation experiments under interstellar medium (ISM)\u2010relevant energetics. Using automated reaction discovery (AutoMeKin) with PM7\/MOPAC explorations, we generate candidate minima and transition states that are refined at M08HX\/6\u201031+G(d, p) and validated by Hessians; final energetics are obtained from DLPNO\u2010CCSD(T)\/cc\u2010pVTZ single points corrected with DFT scaled zero\u2010point energies. The resulting network recovers experimentally reported products like malononitrile, Z\u2010C\u2010cyanomethanimine, and radical pairs leading to aminoacetonitrile in the presence of H atoms and rationalizes their relative accessibility via low\u2010 to moderate\u2010barrier pathways. Together, these results reconcile laser ablation outcomes with first\u2010principles kinetics and may help to guide future laboratory and observational searches.<\/jats:p>","DOI":"10.1002\/cphc.202500844","type":"journal-article","created":{"date-parts":[[2026,3,22]],"date-time":"2026-03-22T05:54:02Z","timestamp":1774158842000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High\u2010Level Energetics Under Laser\u2010Driven Conditions"],"prefix":"10.1002","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4204-3474","authenticated-orcid":false,"given":"Marta Casti\u00f1eira","family":"Reis","sequence":"first","affiliation":[{"name":"Galician Supercomputing Center (CESGA)  Santiago de Compostela Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6468-1592","authenticated-orcid":false,"given":"Antonio Fern\u00e1ndez","family":"Ramos","sequence":"additional","affiliation":[{"name":"Centro Singular de Investigaci\u00f3n en Qu\u00edmica Biol\u00f3xica e Materiais Moleculares (CIQUS) and Departamento de Qu\u00edmica F\u00edsica Facultade de Qu\u00edmica Universidade de Santiago de Compostela  Santiago de Compostela Spain"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2026,3,21]]},"reference":[{"key":"e_1_2_11_2_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202452196"},{"key":"e_1_2_11_3_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.adq6391"},{"key":"e_1_2_11_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.polymer.2021.123696"},{"key":"e_1_2_11_5_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4020(03)00153-4"},{"key":"e_1_2_11_6_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201304224"},{"key":"e_1_2_11_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.icarus.2020.113944"},{"key":"e_1_2_11_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.lssr.2022.04.002"},{"key":"e_1_2_11_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja310421z"},{"key":"e_1_2_11_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202110325"},{"key":"e_1_2_11_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201705492"},{"key":"e_1_2_11_12_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.3457903"},{"key":"e_1_2_11_13_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23790"},{"key":"e_1_2_11_14_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25370"},{"key":"e_1_2_11_15_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26734"},{"key":"e_1_2_11_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsphyschemau.1c00051"},{"key":"e_1_2_11_17_1","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adq4077"},{"key":"e_1_2_11_18_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201834587"},{"key":"e_1_2_11_19_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/202451525"},{"key":"e_1_2_11_20_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201732346"},{"key":"e_1_2_11_21_1","first-page":"L114","article-title":"Abundant Z\u2010Cyanomethanimine in the Interstellar Medium: Paving the Way to the Synthesis of Adenine","volume":"483","author":"Rivilla V. M.","year":"2019","journal-title":"MRAS Letters"},{"key":"e_1_2_11_22_1","doi-asserted-by":"publisher","DOI":"10.1051\/0004-6361\/201731972"},{"key":"e_1_2_11_23_1","doi-asserted-by":"publisher","DOI":"10.1088\/0004-637X\/810\/2\/111"},{"key":"e_1_2_11_24_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsearthspacechem.4c00388"},{"key":"e_1_2_11_25_1","doi-asserted-by":"publisher","DOI":"10.1086\/180664"},{"key":"e_1_2_11_26_1","doi-asserted-by":"publisher","DOI":"10.1086\/174110"},{"key":"e_1_2_11_27_1","doi-asserted-by":"publisher","DOI":"10.3847\/2041-8213\/aad089"},{"key":"e_1_2_11_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-012-1667-x"},{"key":"e_1_2_11_29_1","unstructured":"J. J. P.Stewart MOPAC2016 Web\u2010Site:https:\/\/OpenMOPAC.net."},{"key":"e_1_2_11_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct800246v"},{"key":"e_1_2_11_31_1","volume-title":"Gaussian16 Revision B.01","author":"Frisch M. J.","year":"2016"},{"key":"e_1_2_11_32_1","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1606"},{"key":"e_1_2_11_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct100326h"},{"key":"e_1_2_11_34_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1323224"},{"key":"e_1_2_11_35_1","unstructured":"D.Garay\u2010Ruiz Visualization Tools for AutoMeKin 2021 Institute of Chemical Research of Catalonia."}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202500844","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/full-xml\/10.1002\/cphc.202500844","content-type":"application\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.202500844","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,5]],"date-time":"2026-05-05T04:41:38Z","timestamp":1777956098000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.202500844"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,3,21]]},"references-count":34,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2026,3,27]]}},"alternative-id":["10.1002\/cphc.202500844"],"URL":"https:\/\/doi.org\/10.1002\/cphc.202500844","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,3,21]]},"assertion":[{"value":"2025-11-14","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-01-29","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2026-03-21","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202500844"}}