School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031, People's Republic of China.
School of Medical Information Engineering, Chengdu University of Traditional Chinese Medicine, Chengdu 610075, People's Republic of China.
J Phys Chem A. 2023 Jun 22;127(24):5140-5151. doi: 10.1021/acs.jpca.3c01298. Epub 2023 Jun 12.
1,3-Diamino-2,4,6-trinitrobenzene (DATB), a nitro aromatic explosive with excellent properties, can be detonated by an electric field. Using first-principles calculation, we have investigated the initial decomposition of DATB under an electric field. In the realm of electric fields, the rotation of the nitro group around the benzene ring will cause deformation of the DATB structure. Furthermore, when an electric field is applied along the [100] or [001] direction, the C4-N10/C2-N8 bonds initiate decomposition due to electron excitation. On the contrary, the electric field along the [010] direction has a weak influence on DATB. These, together with electronic structures and infrared spectroscopy, give us a visual perspective of the energy transfer and the decomposition caused by C-N bond breaking.
1,3-二氨基-2,4,6-三硝基苯（DATB）是一种具有优良性能的硝基芳香炸药，可以通过电场引爆。我们使用第一性原理计算研究了电场下 DATB 的初始分解。在电场范围内，硝基基团绕苯环的旋转将导致 DATB 结构的变形。此外，当电场沿[100]或[001]方向施加时，由于电子激发，C4-N10/C2-N8 键开始分解。相反，沿[010]方向的电场对 DATB 的影响较弱。这些与电子结构和红外光谱一起，使我们能够直观地了解由于 C-N 键断裂引起的能量转移和分解。
