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Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene

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Frontiers of Quantum Chemistry

Abstract

Ab initio molecular dynamics (AIMD) approach to examine excited-state dynamics of ultrafast photoreactions was introduced, and its applications to photoisomerization of azobenzene and stilbene were described. AIMD with a surface hopping scheme was used to examine photoisomerization mechanism of nπ*-excited azobenzene. The rotation pathway was shown to be a preferred one compared with the inversion pathway. A small change in the NN stretching frequency of trans-azobenzene upon nπ* excitation was also reproduced by highly accurate calculations, which support the rotation pathway. To examine the photoreaction of ππ*-excited cis-stilbene, SF-TDDFT was used in AIMD simulations. It was shown that ππ*-excited cis-stilbene propagates primarily toward the twisted structural region due to dynamical effects, with partial branching to the 4,4-dihydrophenanthrene (DHP) structure. AIMD simulations were also carried out for ππ*-excited 1,1’-dimethylstilbene, and it was shown that the perpendicular structure around S1/S0 conical intersections has possibly the long lifetime.

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Acknowledgements

We are sincerely grateful to Dr. Yusuke Otani, Dr. Akira Nakayama, Dr. Takeshi Noro, Dr. Satoshi Maeda, Prof. Mark Gordon, Dr. Satoshi Takeuchi, and Dr. Tahei Tahara for collaborations and discussions on the target photoreaction dynamics. This work is supported by a grant from JSPS KAKENHI with Grant Number 26288001. A part of calculations was performed using the Research Center for Computational Science, Okazaki, Japan.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, 060-0810, Japan

    Tetsuya Taketsugu & Yu Harabuchi

  2. JST, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama, 332-0012, Japan

    Yu Harabuchi

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  1. Tetsuya Taketsugu
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  2. Yu Harabuchi
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Correspondence to Tetsuya Taketsugu .

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Editors and Affiliations

  1. Jagiellonian University, Kraków, Poland

    Marek J. Wójcik

  2. Quantum Chemistry Research Institute, Nishikyo-ku, Kyoto, Japan

    Hiroshi Nakatsuji

  3. University of California, Santa Barbara, California, USA

    Bernard Kirtman

  4. School of Science and Technology, Kwansei Gakuin University, Sanda, Japan

    Yukihiro Ozaki

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Taketsugu, T., Harabuchi, Y. (2018). Ab Initio Molecular Dynamics Study on Photoisomerization Reactions: Applications to Azobenzene and Stilbene. In: Wójcik, M., Nakatsuji, H., Kirtman, B., Ozaki, Y. (eds) Frontiers of Quantum Chemistry. Springer, Singapore. https://doi.org/10.1007/978-981-10-5651-2_18

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