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Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand |
| Zhengran Wang(王正然), Qiao Zhou(周悄), Bifa Cao(曹必发), Bo Li(栗博), Lixia Zhu(朱丽霞), Xinglei Zhang(张星蕾), Hang Yin(尹航), and Ying Shi(石英)† |
| Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China |
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Abstract Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH2) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S0 and S1 states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH2 can undergo the ESDPT process in the S1 state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules.
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Received: 16 July 2021
Revised: 15 August 2021
Accepted manuscript online: 27 August 2021
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PACS:
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82.39.Jn
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(Charge (electron, proton) transfer in biological systems)
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31.15.ee
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(Time-dependent density functional theory)
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87.15.ht
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(Ultrafast dynamics; charge transfer)
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| Fund: Project supported by the National Basic Research Program of China (Grant No. 2019YFA0307701), the National Natural Science Foundation of China (Grant No. 11874180), and the Young and Middle-aged Scientific and Technological Innovation leaders and Team Projects in Jilin Province, China (Grant No. 20200301020RQ). |
Corresponding Authors:
Ying Shi
E-mail: shi_ying@jlu.edu.cn
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Cite this article:
Zhengran Wang(王正然), Qiao Zhou(周悄), Bifa Cao(曹必发), Bo Li(栗博), Lixia Zhu(朱丽霞), Xinglei Zhang(张星蕾), Hang Yin(尹航), and Ying Shi(石英) Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand 2022 Chin. Phys. B 31 048202
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