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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Site-Specific Photodecomposition in Conjugated Energetic Materials
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Site-Specific Photodecomposition in Conjugated Energetic Materials

机译：缀合的能量材料中特定于特定的光致光学分解

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摘要

Nonadiabatic excited-state molecular dynamics (NEXMD) has been used to study photodecomposition in a class of recently synthesized bicyclic conjugated energetic materials (CEMs) composed of fused tetrazole and tetrazine derivatives with increasing oxygen substitutions. Modification by oxygen functionalization has already been demonstrated to increase the two-photon absorption intensity in the target CEMs while simultaneously improving oxygen balance. Photodecomposition mechanisms in materials that undergo nonlinear absorption could be used to achieve controlled, direct optical initiation. Here, we use NEXMD simulations to model the nonradiative relaxation and photodecomposition in CEMs following photoexcitation by a simulated Nd:YAG laser pulse. Excess electronic energy is quickly converted into vibrational energy on a sub-100 fs time scale resulting in bond dissociation. We find that, for the studied tetrazine derivatives, the bicyclic framework is an important structural feature that enhances the photochemical quantum yield and the high atomic oxygen content increases the relaxation lifetime and opens additional photodissociation pathways targeting the oxygen-substituted sites. The presented analysis scheme based on bond orders in the swarm of NEXMD trajectories is a useful tool for determining photochemical reactions.
机译：非抗兴奋状态分子动力学（NEXMD）已被用于研究由熔融四唑和四嗪衍生物组成的最近合成的双环共轭能量材料（CEM）中的光谱分解，其随着氧气取代的增加。已经证明了通过氧官能化的改性，以增加靶CEM的双光子吸收强度，同时改善氧气平衡。经过非线性吸收的材料中的光分解机制可用于实现受控的直接光学引发。在这里，我们使用Nexmd模拟通过模拟Nd：YAG激光脉冲在光透视之后模拟CEM中的非辐射松弛和光分解。在导致粘合解离子的子100 FS时间尺度上快速转换为振动能量过多的电子能量。我们发现，对于研究的四嗪衍生物，双环框架是增强光化学量子产率的重要结构特征，并且高原子氧含量增加了诱导寿命，并打开靶向氧气取代位点的额外的光学探测途径。基于NexMD轨迹群中的键订单的呈现分析方案是用于确定光化学反应的有用工具。

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