Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound
Computational Investigation on Electronic Structures and Properties of 4,6-Bis(nitroimino)-1,3,5-triazinan-2-one: An Insensitive Munition Compound
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4,6-双(硝基亚氨基)-1,3,5-三嗪南-2-酮的电子结构和性质的计算研究：一种不敏感的弹药化合物
DOI：
10.1021/acs.jpca.9b00736
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发表时间：
2019
期刊：
影响因子：
--
通讯作者：
Shukla, Manoj K.
中科院分区：
文献类型：
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作者：
Pittman, Katarina M.;McAlexander, Harley R.;Tschumper, Gregory S.;Shukla, Manoj K.
为了最大限度地减少意外爆炸，弹药研究人员将重点放在开发对外部刺激不敏感、同时保持有效性的化合物上。尽管这些被称为高性能不敏感弹药化合物的化合物在效力和稳定性方面很有希望，但它们对环境的影响要么没有得到充分了解，要么有待调查。在本研究中，我们对钝感弹药化合物4，6-二(亚硝基)-1，3，5-三氮杂-2-酮(DNaM)的电子结构和性质进行了量子化学研究。采用密度泛函B3LYP和M06-2X方法和MP2方法对dNaM的各种互变构型进行了几何优化。采用类导体极化连续介质模型和基于密度的溶剂化模型评价了体水溶液的影响。计算了电离势、电子亲合势、氧化还原性质和pKavue，并与已有的实验数据进行了比较。关于dNaM可以以不同的互变异构体形式存在，已经讨论了dNaM的这些物理和化学性质。
In order to minimize unintentional detonation, munitions researchers have focused on the development of chemical compounds that are insensitive to external stimuli while maintaining their effectiveness. Although these compounds, known as high-performance insensitive munition compounds, are promising in terms of potency and stability, their environmental impacts have either not been fully understood or are yet to be investigated. In the present research, we have performed a quantum chemical investigation on electronic structures and properties of an insensitive munition compound 4,6-bis(nitroimino)-1,3,5-triazinan-2-one (DNAM). The density functional theory using the B3LYP and M06-2X functionals and MP2 methodology were used for geometry optimization of various tautomeric forms of DNAM. The effect of bulk water solution was evaluated using the conductor-like polarizable continuum model and the density-based solvation model. Ionization potentials, electron affinities, redox properties, and pKavalues were also computed and compared with the available experimental data. These physical and chemical properties of DNAM have been discussed with regard to the varying tautomeric forms in which DNAM can exist.