High-energetic and low-sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: first principles investigation and Hirshfeld surface analysis
High-energetic and low-sensitive 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) crystal: first principles investigation and Hirshfeld surface analysis
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高能低灵敏度 1,3,5-三氨基 2,4,6-三硝基苯 (TATB) 晶体：第一性原理研究和赫什菲尔德表面分析
DOI：
10.1039/d1nj00170a
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发表时间：
2021-03-08
影响因子：
3.3
通讯作者：
Yang, Zhaoyong
中科院分区：
文献类型：
--
作者：
Liu, Yingzhe;Yu, Tao;Yang, Zhaoyong
对1，3，5-三氨基-2，4，6-三硝基苯（TATB）晶体进行了第一性原理研究和Hirshfeld表面分析。比较了TATB分子在晶相和气相中的几何结构和电子结构。TATB晶体结构的Hirshfeld表面分析表明，分子间HMIDLINE HORIZONTAL ELLIPSISO相互作用对稳定TATB晶体有重要贡献，而其他分子间HMIDLINE HORIZONTAL ELLIPSISN和HMIDLINE HORIZONTAL ELLIPSISC相互作用、OMIDLINE HORIZONTAL ELLIPSISO、NMIDLINE HORIZONTAL ELLIPSISO、CMIDLINE HORIZONTAL ELLIPSISO和CMIDLINE HORIZONTAL ELLIPSISN紧密接触也有贡献。分子对中分子间相互作用的QTAIM分析证实了基于Hirshfeld表面分析的这些分子间相互作用的存在，表明这些分子间相互作用在晶体中起重要作用。阐述了TATB晶体采用NO2和NH 2基团与苯环共面的高能构象的原因。证明了TATB晶体中氢键与π中线水平椭圆π相互作用之间的协同性。
First principles investigation and Hirshfeld surface analysis of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) crystals have been carried out. The geometrical and electronic structures of TATB molecules in the crystal and gas phases were compared. The Hirshfeld surface analysis of the TATB crystal structure shows that the intermolecular HMIDLINE HORIZONTAL ELLIPSISO interactions make important contributions in stabilizing the TATB crystal, while other intermolecular HMIDLINE HORIZONTAL ELLIPSISN and HMIDLINE HORIZONTAL ELLIPSISC interactions, OMIDLINE HORIZONTAL ELLIPSISO, NMIDLINE HORIZONTAL ELLIPSISO, CMIDLINE HORIZONTAL ELLIPSISO, and CMIDLINE HORIZONTAL ELLIPSISN close contacts also make contributions. QTAIM analyses of the intermolecular interactions in the molecular pairs confirm the presence of these intermolecular interactions based on Hirshfeld surface analyses, indicating that these intermolecular interactions play important roles in the crystal. The reason why the TATB crystal adopts a high energy conformer in which the NO2 and NH2 groups are coplanar with the benzene ring is elaborated. The cooperativity between hydrogen bonding and pi MIDLINE HORIZONTAL ELLIPSIS pi interactions in the TATB crystal is verified and illustrated.