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首页> 外文期刊>RSC Advances >Excited-state dynamics and electron transfer process of 1,3,5-triamino-2,4,6-trinitrobenzene
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Excited-state dynamics and electron transfer process of 1,3,5-triamino-2,4,6-trinitrobenzene

机译：1,3,5-葡胺-2,4,6-三硝基苯的兴奋状态动力学和电子转移过程

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摘要

Insights into the excited-state dynamics and electron transfer processes of nitro explosives offer an efficient tool for unravelling ultrafast and complex detonation physics. In this work, the excited state dynamics and electron transfer processes of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) were studied using femtosecond transient absorption spectroscopy and time-dependent density functional theory. The de-excitation of TATB after excitation at 400 nm involves an equilibrium between the vibrationally hot S-1 (S-1*) and S1 states, with lifetimes of 0.64 and 6 ps, respectively. After vertical excitation, the electron density is transferred from the C-ring and NH2 group to NO2 groups. The excitation energy activates the nitro groups, and energy is redistributed via their nuclear motion. The relaxation of the initial S-1* state shows an apparent structural change occurring at one activated nitro group, which becomes further twisted from the planar benzene ring and relaxes to the S1-T1 conical intersection. The T1 state is populated via the minimal intersystem crossing through the S1-T1 intersection. The nitro group charge transfer process is then explored following the ultrafast structural change. This study advances our understanding of photo-initiated reactions as well as the ignition of energetic materials.
机译：硝基爆炸物的兴奋状态动态和电子转移过程的见解提供了一种有效的揭示超快和复杂的爆炸物理学的工具。在这项工作中，研究了使用Femtosecond瞬态吸收光谱和时间依赖性密度函数理论研究了1,3,5-三氨基-2,4,6-三硝基苯（TATB）的激发状态动态和电子转移过程。在400nm处激发后TATB的去激发涉及振动热的S-1（S-1 *）和S1状态之间的平衡，寿命分别为0.64和6 ps。在垂直激发之后，将电子密度从C环和NH 2组转移到NO2基团。激发能量激活硝基组，通过它们的核动动重新分配能量。初始S-1 *状态的弛豫显示出在一个活化的硝基中发生的表观结构变化，其从平面苯环进一步扭曲并放松到S1-T1锥形交叉口。 T1状态通过S1-T1交叉口的最小范围交叉填充。然后在超快结构变化之后探讨Nitro组电荷转移过程。这项研究进展了我们对光发起的反应的理解以及充满活力材料的点火。

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  • 来源
    《RSC Advances》 |2016年第60期|共8页
  • 作者

    Chu Genbai; Lu Feng; Xin Jianting; Xi Tao; Shui Min; He Weihua; Gu Yuqiu; Xiong Ying; Cheng Kemei; Xu Tao;

  • 作者单位

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Res Ctr Laser Fus Sci &

    Technol Plasma Phys Lab Mianyang 621900 Peoples R China;

    China Acad Engn Phys Inst Chem Mat Mianyang 621900 Peoples R China;

    China Acad Engn Phys Inst Chem Mat Mianyang 621900 Peoples R China;

    China Acad Engn Phys Inst Chem Mat Mianyang 621900 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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