Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations

doi:10.1088/1674-1056/28/1/018201

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 18201-018201.doi: 10.1088/1674-1056/28/1/018201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇下一篇

Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations

Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英)

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2018-10-19 修回日期:2018-11-09 出版日期:2019-01-05 发布日期:2019-01-05
通讯作者: Hang Yin, Ying Shi E-mail:yinhang@jlu.edu.cn;shi_ying@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574115 and 11704146).

Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations

Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英)

Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2018-10-19 Revised:2018-11-09 Online:2019-01-05 Published:2019-01-05
Contact: Hang Yin, Ying Shi E-mail:yinhang@jlu.edu.cn;shi_ying@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11574115 and 11704146).

摘要/Abstract

摘要：

We theoretically investigate the excited state intramolecular proton transfer (ESIPT) behavior of the novel fluorophore bis-imine derivative molecule HNP which was designed based on the intersection of 1-(hydrazonomethyl)-naphthalene-2-ol and 1-pyrenecarboxaldehyde. Especially, the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods for HNP monomer are introduced. Moreover, the “our own n-layered integrated molecular orbital and molecular mechanics” (ONIOM) method (TDDFT:universal force field (UFF)) is used to reveal the aggregation-induced emission (AIE) effect on the ESIPT process for HNP in crystal. Our results confirm that the ESIPT process happens upon the photoexcitation for the HNP monomer and HNP in crystal, which is distinctly monitored by the optimized geometric structures and the potential energy curves. In addition, the results of potential energy curves reveal that the ESIPT process in HNP will be promoted by the AIE effect. Furthermore, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for the HNP monomer and HNP in crystal have been calculated. The calculation demonstrates that the electron density decrease of proton donor caused by excitation promotes the ESIPT process. In addition, we find that the variation of atomic dipole moment corrected Hirshfeld population (ADCH) charge for proton acceptor induced by the AIE effect facilitates the ESIPT process. The results will be expected to deepen the understanding of ESIPT dynamics for luminophore under the AIE effect and provide insight into future design of high-efficient AIE compounds.

关键词: time-dependent density functional theory (TDDFT) method, excited state intramolecular proton transfer (ESIPT), our own n-layered integrated molecular orbital and molecular mechanics (ONIOM) method, potential energy curves, atomic dipole moment corrected Hirshfeld population (ADCH) charge

Abstract:

Key words: time-dependent density functional theory (TDDFT) method, excited state intramolecular proton transfer (ESIPT), our own n-layered integrated molecular orbital and molecular mechanics (ONIOM) method, potential energy curves, atomic dipole moment corrected Hirshfeld population (ADCH) charge

中图分类号: (Charge (electron, proton) transfer in biological systems)

82.39.Jn

31.15.ee (Time-dependent density functional theory) 87.15.ht (Ultrafast dynamics; charge transfer)

赵慧芳, 孙朝范, 刘晓春, 尹航, 石英. Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations[J]. 中国物理B, 2019, 28(1): 18201-018201.

Huifang Zhao(赵慧芳), Chaofan Sun(孙朝范), Xiaochun Liu(刘晓春), Hang Yin(尹航), Ying Shi(石英). Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations[J]. Chin. Phys. B, 2019, 28(1): 18201-018201.

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Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations

Exploring the effect of aggregation-induced emission on the excited state intramolecular proton transfer for a bis-imine derivative by quantum mechanics and our own n-layered integrated molecular orbital and molecular mechanics calculations

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