| CROSS-DISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY |
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Mechanism of Excited State Double Proton Transfer in 2-Amino-3-Methoxypyridine and Acetic Acid Complex |
| Qing-Chi Meng1,3, Song-Qiu Yang1,3, Guang-Hua Ren1,3, Tian-Shu Chu1,2** |
1State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023
2Institute for Computational Sciences and Engineering, Laboratory of New Fiber Material and Modern Textile, the Growing Base for State Key Laboratory, Qingdao University, Qingdao 266071
3University of the Chinese Academy of Sciences, Beijing 100049
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| Cite this article: |
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Qing-Chi Meng, Song-Qiu Yang, Guang-Hua Ren et al 2018 Chin. Phys. Lett. 35 098201 |
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Abstract The excited-state double-proton transfer (ESDPT) mechanism of 2-amino-3-methoxypyridine and acetic acid complex is studied by the density functional theory (DFT) and time-dependent DFT with CAM-B3LYP functional. The complex is connected through two different types of inter-molecular hydrogen bonds. After photo-excitation, both hydrogen bonds get strengthened, which can facilitate the ESDPT reaction. The scanned potential energy curve along the proton transfer coordinate indicates that the ESDPT reaction proceeds in a stepwise pattern.
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Received: 24 April 2018
Published: 29 August 2018
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| PACS: |
82.39.Jn
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(Charge (electron, proton) transfer in biological systems)
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82.30.Rs
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(Hydrogen bonding, hydrophilic effects)
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31.50.Df
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(Potential energy surfaces for excited electronic states)
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