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Effect of intramolecular and intermolecular hydrogen bonding on the ESIPT process in DEAHB molecule |
| Hui Li(李慧)1, Lina Ma(马丽娜)1, Hang Yin(尹航)1,2, Ying Shi(石英)1 |
1 Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China;
2 State Key Laboratory of Supramolecular Structure and Materials, College of Chemistry, Jilin University, Changchun 130012, China |
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Abstract Density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods are used to investigate the influences of intramolecular and intermolecular hydrogen bonding on excited-state intramolecular proton transfer (ESIPT) for the 4-N,N'-(diethylamino)-2-hydroxybenzaldehyde (DEAHB). The structures of DEAHB and its hydrogen-bonded complex in the ground-state and the excited-state are optimized. In addition, the detailed descriptions of frontier molecular orbitals of the DEAHB monomer and DEAHB-DMSO complex are presented. Moreover, the transition density matrix is worked out to gain deeper insight into the orbitals change. It is hoped that the present work not only elaborates different influence mechanisms between intramolecular and intermolecular hydrogen bonding interactions on the ESIPT process for DEAHB, but also may be helpful to design and develop new materials and applications involved DEAHB systems in the future.
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Received: 19 March 2018
Revised: 22 May 2018
Accepted manuscript online:
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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. 2013CB922204) and the National Natural Science Foundation of China (Grant Nos. 11574115 and 11704146). |
Corresponding Authors:
Hang Yin
E-mail: yinhang@jlu.edu.cn
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Cite this article:
Hui Li(李慧), Lina Ma(马丽娜), Hang Yin(尹航), Ying Shi(石英) Effect of intramolecular and intermolecular hydrogen bonding on the ESIPT process in DEAHB molecule 2018 Chin. Phys. B 27 098201
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