標題: Chiral conversion and periodical decay in bridged-azobenzene photoisomerization: an ab initio on-the-fly nonadiabatic dynamics simulation
作者: Gao, Wanqing
Yu, Le
Zheng, Xiaolei
Lei, Yibo
Zhu, Chaoyuan
Han, Huixian
應用化學系
應用化學系分子科學碩博班
Department of Applied Chemistry
Institute of Molecular science
公開日期: 1-一月-2016
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.
URI: http://dx.doi.org/10.1039/c6ra03788g
http://hdl.handle.net/11536/133688
ISSN: 2046-2069
DOI: 10.1039/c6ra03788g
期刊: RSC ADVANCES
Volume: 6
Issue: 46
起始頁: 39542
結束頁: 39552
顯示於類別:期刊論文


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