ArticleChemphyschem : a European journal of chemical physics and physical chemistry2026
Fragmentation Pathways of Diaminomaleonitrile: Automated Discovery and High-Level Energetics Under Laser-Driven Conditions.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
We investigate the fragmentation chemistry of 2,3-diaminomaleonitrile (DAMN), a key hydrogen cyanide (HCN) tetramer in prebiotic synthesis, aiming to reproduce products observed in laser ablation experiments under interstellar medium (ISM)-relevant energetics. Using automated reaction discovery (AutoMeKin) with PM7/MOPAC explorations, we generate candidate minima and transition states that are refined at M08HX/6-31+G(d, p) and validated by Hessians; final energetics are obtained from DLPNO-CCSD(T)/cc-pVTZ single points corrected with DFT scaled zero-point energies. The resulting network recovers experimentally reported products like malononitrile, Z-C-cyanomethanimine, and radical pairs leading to aminoacetonitrile in the presence of H atoms and rationalizes their relative accessibility via low- to moderate-barrier pathways. Together, these results reconcile laser ablation outcomes with first-principles kinetics and may help to guide future laboratory and observational searches.
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