First principles investigations and Hirshfeld surface analysis of high-energetic and low-sensitive 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystal
First principles investigations and Hirshfeld surface analysis of high-energetic and low-sensitive 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) crystal
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高能低灵敏度 2,6-二氨基-3,5-二硝基吡嗪-1-氧化物 (LLM-105) 晶体的第一性原理研究和赫什菲尔德表面分析
DOI：
10.1016/j.jpcs.2021.110550
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发表时间：
2021-12
影响因子：
4
通讯作者：
Zhaoyong Yang
中科院分区：
文献类型：
--
作者：
Yingzhe Liu;Tao Yu;Weipeng Lai;Yiding Ma;Zhongxue Ge;Peng-Yu Liang;Fang-Ling Yang;Yu Long;Pan-Pan Zhou;Zhaoyong Yang
采用第一性原理计算和Hirshfeld表面分析对高能低感炸药2，6-二氨基-3，5-二硝基吡嗪-1-氧化物（LLM-105）进行了理论研究。通过对实验晶体和部分优化晶体的比较，指出了氢位置校正的重要性。对实验晶体和部分优化晶体的Hirshfeld表面分析结果也进行了比较，结果表明，分子间H → O相互作用对LLM-105晶体的稳定性有显著贡献，而其他分子间相互作用对实验晶体和部分优化晶体的稳定性的贡献有很大差异。比较了LLM-105分子在实验晶体和部分优化晶体中以及在气相中的几何结构和电子结构。采用QTAIM分析方法对部分优化的LLM-105晶体进行了分子间相互作用的研究，结果表明分子间相互作用的类型与Hirshfeld表面分析结果一致。阐述了部分优化晶体中LLM-105分子采用NO2和NH 2基团与六元环不共面的非共面结构的原因。通过分析LLM-105分子在部分优化晶体中形成的三聚体复合物，证实了不同分子间相互作用之间存在协同性。
The high-energetic and low-sensitive explosive material of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) was theoretically investigated by first principles calculations and Hirshfeld surface analysis. The experimental and partly optimized LLM-105 crystals were compared which indicated that it is important to correct the hydrogen positions. Hirshfeld surface analyses of the experimental and partly optimized LLM-105 crystals were also compared, which showed that the intermolecular H⋯O interactions significantly contribute to the stability of the LLM-105 crystal, while the contributions of other intermolecular interactions in the experimental and partly optimized LLM-105 crystals are quite different. The geometrical and electronic structures of LLM-105 molecules in the experimental and partly optimized crystals as well as that in the gas phase were compared. QTAIM analysis was employed to illustrate the existences of intermolecular interactions in the molecular pairs taken from partly optimized LLM-105 crystal, and the types of intermolecular interactions from QTAIM analysis are in agreement with the results of Hirshfeld surface analysis. The reason why the LLM-105 molecule in the partly optimized crystal adopts a non-coplanar structure in which the NO2and NH2groups is not coplanar with the six-membered ring is elaborated. The existence of cooperativity among different intermolecular interactions were verified by analysing the trimeric complexes formed among three LLM-105 molecules in the partly optimized crystal.
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影响因子：
3.3
作者：
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DOI：
10.1021/jp9035452
发表时间：
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期刊：
The journal of physical chemistry. A
影响因子：
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作者：
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通讯作者：
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