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首页> 外文期刊>RSC Advances >Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation
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Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation

机译：桥接 - 偶氮苯并激发剂中的手性转化和期刊衰减：AB初始动力学模拟

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摘要

With the implementation of global nonadiabatic switching probability algorithm based on the Zhu-Nakamura theory, we performed on-the-fly trajectory surface hopping simulations at the CASSCF level to analyze the cis <-> trans photoisomerization mechanism of bridged-azobenzene upon S-1 excitation. The cis-to-trans isomerization process was initiated by the pedal-like twist of -N=N- moiety and observed hopping to S-0 mainly via the cis-form conical intersection region. While, the trans-to-cis process is induced by the nonsymmetrical torsion motion toward the central eight-membered ring and encountered surface hopping through another conical region lying in the middle of the isomerization pathway. In cis-to-trans photoisomerization, we also observed a particular chiral conversion pathway with surface hopping occurs at CI-trans conical region. The trajectories followed this pathway possess relative longer excited state lifetimes as the similar to 40 fs initial stage oscillation in the cis Franck-Condon region. Moreover, the periodical population decay pattern of S-1 state in trans-to-cis process was observed with an interval of similar to 16 fs.
机译：随着基于朱露穆拉理论的全局非抗动性切换概率算法，我们在烧录群水平上进行了在型轨迹表面跳跃模拟，分析了S-1桥接 - 偶氮苯并光学机理的CIS - 1励磁。通过-N = n-部分的踏板样捻引发顺式转发异构化方法，并主要通过顺式锥形交叉区观察到S-0。虽然，通过非对称的扭转运动朝向中央八元环的非对称扭转运动引起的转孔过程，并且遇到表面跳跃通过另一个位于异构化途径中间的锥形区域。在CIS-to-Trans-TranspisoMerization中，我们还观察到特定的手性转化途径与表面跳跃发生在CI-Trans Conical Conical Conscopary。这种途径遵循该途径具有相对较长的激发状态寿命，与CIS FRANCK-CONDON区域中的类似于40 FS初始阶段振荡相似。此外，通过类似于16 fs的间隔观察到反式-CIS过程中S-1状态的周期性群体衰减模式。

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  • 来源
    《RSC Advances》 |2016年第46期|共11页
  • 作者

    Gao Wanqing; Yu Le; Zheng Xiaolei; Lei Yibo; Zhu Chaoyuan; Han Huixian;

  • 作者单位

    NW Univ Xian Sch Phys Xian 710069 Peoples R China;

    Northwest Univ Shaanxi Key Lab Physicoinorgan Chem Coll Chem &

    Mat Sci Key Lab Synthet &

    Nat Funct Mol Chem Minist Educ Xian 710127 Shaanxi Peoples R China;

    Northwest Univ Shaanxi Key Lab Physicoinorgan Chem Coll Chem &

    Mat Sci Key Lab Synthet &

    Nat Funct Mol Chem Minist Educ Xian 710127 Shaanxi Peoples R China;

    Northwest Univ Shaanxi Key Lab Physicoinorgan Chem Coll Chem &

    Mat Sci Key Lab Synthet &

    Nat Funct Mol Chem Minist Educ Xian 710127 Shaanxi Peoples R China;

    Natl Chiao Tung Univ Inst Mol Sci Dept Appl Chem Hsinchu 300 Taiwan;

    NW Univ Xian Sch Phys Xian 710069 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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