OH Radical Reactions with Nitroimidazole and Nitrotriazole Derivatives


Gumus S.

JOURNAL OF ENERGETIC MATERIALS, cilt.30, ss.156-168, 2012 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 30 Konu: 2
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1080/07370652.2011.562599
  • Dergi Adı: JOURNAL OF ENERGETIC MATERIALS
  • Sayfa Sayıları: ss.156-168

Özet

The 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.