Gumus, Selcuk2025-05-102025-05-1020120737-065210.1080/07370652.2011.5625992-s2.0-84856878879https://doi.org/10.1080/07370652.2011.562599https://hdl.handle.net/20.500.14720/1308Gumus, Selcuk/0000-0002-8628-8943The reactions between hydroxyl radical and 5-nitro-1H-imidazole (A), 2-nitro-1H-imidazole (B), and 3-nitro-4H-1,2,4-triazole (C) were theoretically investigated using B3LYP/6-31G(d,p) level of theory. The OH radical additions to double bonds were explored in bulk solvent (water). The data presented show that the barriers to reaction were very low, 3-7 kcal/mol, indicating fast reactions. Thermodynamically, OH addition to position 2 of structure A leads to the most stable radical product. The main geometrical parameters are reported for reactants, transition states, and radical products together with some energetic data of the nitro-imidazolone-type final compounds.eninfo:eu-repo/semantics/closedAccessExplosivesImidazoleNtoOh Radical AdditionTriazoleArticle