<br>3-硝基-1,2,4-三唑-5-酮的光解：机理和产物,ACS ES&T Water

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3-硝基-1,2,4-三唑-5-酮的光解：机理和产物
ACS ES&T Water ( IF 4.8 ) Pub Date : 2023-02-02 , DOI: 10.1021/acsestwater.2c00567
Hunter W Schroer ₁ , Esteban Londono ₁ , Xueshu Li ₂ , Hans-Joachim Lehmler ₂ , William Arnold ₃ , Craig L Just ₁

Affiliation

包含 3-硝基-1,2,4-三唑-5-酮 (NTO) 的钝感弹药配方正在取代传统的爆炸性化合物。虽然这些新配方具有卓越的安全特性，但这些化合物具有更大的环境流动性，引起了人们对培训和生产设施潜在污染和清理的担忧。在这里，我们研究了模拟阳光下 NTO 光解的机制和产物，以进一步了解 NTO 在阳光照射的地表水中的降解。我们证明 NTO 会产生单线态氧，并且溶解氧会增加去离子水中 NTO 的光解速率。 NTO 光解速率与浓度无关，并且在苏万尼河天然有机物质存在的情况下略有降低。 NTO 的表观量子产率通常随着 pH 值的升高而降低，范围从 pH 12 时的 2.0 × 10 ^–5到 pH 2 时的 1.3 × 10 ^–3 。测得 NTO 与单线态氧和羟基自由基的双分子反应速率常数为 (1.95分别为± 0.15) × 10 ⁶和(3.28 ± 0.23) × 10 ¹⁰ M ^–1 s ^–1 。主要光解反应产物是铵、亚硝酸盐和硝酸盐，其中NTO与单线态氧反应时以接近化学计量的产率产生亚硝酸盐。环境半衰期预计为 1.1 至 5.7 天。总而言之，这些数据增强了我们对环境相关条件下 NTO 光解作用的理解。

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Photolysis of 3-Nitro-1,2,4-triazol-5-one: Mechanisms and Products

Insensitive munitions formulations that include 3-nitro-1,2,4-triazol-5-one (NTO) are replacing traditional explosive compounds. While these new formulations have superior safety characteristics, the compounds have greater environmental mobility, raising concern over potential contamination and cleanup of training and manufacturing facilities. Here, we examine the mechanisms and products of NTO photolysis in simulated sunlight to further inform NTO degradation in sunlit surface waters. We demonstrate that NTO produces singlet oxygen and that dissolved oxygen increases the NTO photolysis rate in deionized water. The rate of NTO photolysis is independent of concentration and decreases slightly in the presence of Suwannee River Natural Organic Matter. The apparent quantum yield of NTO generally decreases as pH increases, ranging from 2.0 × 10^–5 at pH 12 to 1.3 × 10^–3 at pH 2. Bimolecular reaction rate constants for NTO with singlet oxygen and hydroxyl radical were measured to be (1.95 ± 0.15) × 10⁶ and (3.28 ± 0.23) × 10¹⁰ M^–1 s^–1, respectively. Major photolysis reaction products were ammonium, nitrite, and nitrate, with nitrite produced in nearly stoichiometric yield upon the reaction of NTO with singlet oxygen. Environmental half-lives are predicted to span from 1.1 to 5.7 days. Taken together, these data enhance our understanding of NTO photolysis under environmentally relevant conditions.

更新日期：2023-02-02

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