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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Position of the Benzene Ring Substituent Regulates the Excited-State Deactivation Process of the Benzyluracil Systems
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Position of the Benzene Ring Substituent Regulates the Excited-State Deactivation Process of the Benzyluracil Systems

机译：苯环取代基的位置调节苄基脲系统的激发态失活过程

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摘要

A systematic theoretical study of the regulating effect of the substituent position on the photoinduced deactivation process of the benzyluracil systems has been performed based on the high-level static electronic structure calculations and on-the-fly full-dimensional excited-state dynamics simulations. Similarities and differences coexist for the two systems by comparative studies on the photoinduced deactivation process of the 5-benzyluracil (5-BU) and 6-benzyluracil (6-BU) systems. They both obey an S_(2) → S_(1) → S_(0) two-step decay pattern, and the decay coordinates of the S_(2) → S_(1) and S_(1) → S_(0) processes are mainly driven by the elongation of the bridging bond and the out-of-plane ring deformation motion, respectively. However, the puckering motion occurring at the C2 atom in the uracil fragment dominates the decay pathway of the 5-BU system. On the contrary, the puckering motion at the C5 atom in the benzene fragment mainly drives the decay coordinate of the 6-BU system. Therefore, the substituent position could play significant roles in the deactivation process of the benzyluracil systems. Moreover, the S_(1) → S_(0) decay process of the 6-BU system consists of five pathways, possessing a more complex deactivation picture than the 5-BU system. The fitted time scale of the puckering motion is compatible with the experimentally observed lifetimes. This work provides a fundamental understanding of the photophysical and photochemical properties of the benzyluracil systems and can give rational suggestions to further design or regulate the bionic molecular systems.
机译：基于高级静态电子结构计算和动态全维激发态动力学模拟，对取代基位置对苄基尿嘧啶体系光致失活过程的调节作用进行了系统的理论研究。通过对5-苄基尿嘧啶（5-BU）和6-苄基尿嘧啶（6-BU）体系光致失活过程的比较研究，这两个体系的相似性和差异性共存。他们都服从S_2;（2）→ S_（1）→ S_0（2）两步衰变模式和S_2（2）的衰变坐标→ S_u1和S_1→ S_0（0）过程分别主要由桥键的伸长和环的平面外变形运动驱动。然而，尿嘧啶片段中C2原子发生的皱褶运动主导了5-BU系统的衰变途径。相反，苯碎片中C5原子的皱褶运动主要驱动6-BU体系的衰变坐标。因此，取代基位置可能在苄基尿嘧啶系统的失活过程中发挥重要作用。此外，S_（1）→ 6-BU体系的S_0（0）衰变过程由五条路径组成，具有比5-BU体系更复杂的失活图像。皱褶运动的拟合时间标度与实验观察到的寿命相符。这项工作为苄基尿嘧啶系统的光物理和光化学性质提供了基本的理解，并为进一步设计或调节仿生分子系统提供了合理的建议。

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