中国物理B ›› 2020, Vol. 29 ›› Issue (10): 103103-.doi: 10.1088/1674-1056/aba9bb

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Guang Yang(杨光)1,†(), Kaifeng Chen(陈凯锋)1, Gang Wang(王岗)1, Dapeng Yang(杨大鹏)2   

  • 收稿日期:2020-06-21 修回日期:2020-07-15 接受日期:2020-07-28 出版日期:2020-10-05 发布日期:2020-10-05
  • 通讯作者: Guang Yang(杨光)

Theoretical insights into photochemical ESITP process for novel DMP-HBT-py compound

Guang Yang(杨光)1,†, Kaifeng Chen(陈凯锋)1, Gang Wang(王岗)1, and Dapeng Yang(杨大鹏)2   

  1. 1 Basic Teaching Department, Jiaozuo University, Jiaozuo 454000, China
    2 Collaborative Innovation Center of Light Manipulations and Applications, Shandong Normal University, Jinan 250358, China
  • Received:2020-06-21 Revised:2020-07-15 Accepted:2020-07-28 Online:2020-10-05 Published:2020-10-05
  • Contact: Corresponding author. E-mail: yxd5460@163.com
  • About author:
    †Corresponding author. E-mail: yxd5460@163.com
    * Project supported by the Science and Technology Research Project of Henan Province, China (Grant No. 172102210391) and the Higher Vocational School Program for Key Teachers from Department of Education of Henan Province, China (Grant No. 2019GZGG042).

Abstract:

We execute the density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches to make a detailed exploration about excited state luminescent properties as well as excited state intramolecular proton transfer (ESIPT) mechanism for the novel 2,6-dimethyl phenyl (DMP-HBT-py) system. Firstly, we check and confirm the formation and stabilization of hydrogen bonding interaction for DMP-HBT-py. Via optimized geometrical parameters of primary chemical bond and infrared (IR) spectra, we find O–H⋯N hydrogen bond of DMP-HBT-py should be strengthened in S1 state. Insights into frontier molecular orbitals (MOs) analyses, we infer charge redistribution and charge transfer (ICT) phenomena motivate ESIPT trend. Via probing into potential energy curves (PECs) in related electronic states, we come up with the ultrafast ESIPT behavior due to low potential barrier. Furthermore, we search the reaction transition state (TS) structure, the ultrafast ESIPT behavior and mechanism of DMP-HBT-py compound can be re-confirmed. We sincerely wish this work could play roles in further developing novel applications based on DMP-HBT-py compound and in promoting efficient solid emitters in OLEDs in future.

Key words: infrared vibrational spectra, intramolecular charge transfer, potential energy curve, excited state intramolecular proton transfer

中图分类号:  (Time-dependent density functional theory)

  • 31.15.ee
31.15.ae (Electronic structure and bonding characteristics) 31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))