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Phys. Chem. A<\/jats:italic> <jats:bold>2023<\/jats:bold>, <jats:italic>127<\/jats:italic>, 7707] under 202\u2009nm photolysis (592\u2009kJ\/mol). The\u00a0mechanisms\u00a0of forming these compounds, including cyanamide variants (HNCNH and NH<jats:sub>2<\/jats:sub>CN), hydroxylamine (NH<jats:sub>2<\/jats:sub>OH), nitrosamine (NH<jats:sub>2<\/jats:sub>NO), diaminoacetylene (H<jats:sub>2<\/jats:sub>NCCNH<jats:sub>2<\/jats:sub>), cyanogen (NCCN), water (H<jats:sub>2<\/jats:sub>O), ammonia (NH<jats:sub>3<\/jats:sub>), urea\u00a0((NH<jats:sub>2<\/jats:sub>)<jats:sub>2<\/jats:sub>CO), hydroxyurea (NH<jats:sub>2<\/jats:sub>C(O)NHOH), and formamide (NH<jats:sub>2<\/jats:sub>CHO), have only been speculated on without any energetic information previously. This study employed an unsupervised potential energy profile search protocol and ab\u00a0initio\u00a0molecular dynamics\u00a0(AIMD) simulations to identify reaction pathways leading to these compounds. The calculations reveal that although\u00a0some products (e.g., HNCNH, NH<jats:sub>2<\/jats:sub>CN, H<jats:sub>2<\/jats:sub>NCCNH<jats:sub>2<\/jats:sub>, and NCCN) can be formed via unimolecular decomposition, other products (e.g., NH<jats:sub>2<\/jats:sub>OH, NH<jats:sub>2<\/jats:sub>NO, H<jats:sub>2<\/jats:sub>O, NH<jats:sub>3<\/jats:sub>, (NH<jats:sub>2<\/jats:sub>)<jats:sub>2<\/jats:sub>CO, NH<jats:sub>2<\/jats:sub>C(O)NHOH, and NH<jats:sub>2<\/jats:sub>CHO) are energetically favored if\u00a0they are formed via bimolecular recombination between unimolecular decomposition products or a product and a FOX\u20107 molecule.<\/jats:p>","DOI":"10.1002\/jcc.27542","type":"journal-article","created":{"date-parts":[[2024,12,5]],"date-time":"2024-12-05T14:50:17Z","timestamp":1733410217000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1\u2010Diamino\u20102,2\u2010dinitroethene (<scp>FOX<\/scp>\u20107)"],"prefix":"10.1002","volume":"46","author":[{"given":"Yuheng","family":"Luo","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Hawaii  Honolulu Hawaii USA"}]},{"given":"Komal","family":"Yadav","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Hawaii  Honolulu Hawaii USA"}]},{"given":"Ralf","family":"Kaiser","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Hawaii  Honolulu Hawaii USA"},{"name":"W. 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