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论文期刊

论文标题    Ultrafast Cis-to-trans Photoisomerization of a Bridged Azobenzene Through npi* Excitation: Rotational Pathway is not Restricted.
作者    Chen-Wei Jiang, Rui-Hua Xie, Fu-Li Li et al.
发表/完成日期    2012-02-01
期刊名称    Chemical Physics Letters
期卷    521
相关文章   
论文简介    A bridged azobenzene was recently found by Siewertsen et al. to exhibit highly efficient photoisomerization through np⁄ absorption. In the work of the present Letter, cis-to-trans photoisomerization of this molecule in the gas phase was examined in detail via density-functional-based dynamical simulations. Our results indicate that rotation around the central NN bond is the dominant mechanism when this reaction proceeds via np⁄ excitation, and the bridging feature was found not to hinder the rotation. Nonadiabatic de-excitation occurred at an avoided crossing between the ground state and lowest singlet excited state near the midpoint of the rotational pathway.
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