Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

doi:10.1088/1674-1056/ab4042

中国物理B ›› 2019, Vol. 28 ›› Issue (10): 103105-103105.doi: 10.1088/1674-1056/ab4042

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

Yu-Sheng Wang(王玉生), Min Jia(贾敏), Qiao-Li Zhang(张巧丽), Xiao-Yan Song(宋晓燕), Da-Peng Yang(杨大鹏)

1 College of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou 450046, China;
2 State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

收稿日期:2019-06-07 修回日期:2019-08-24 出版日期:2019-10-05 发布日期:2019-10-05
通讯作者: Yu-Sheng Wang E-mail:yswang7106@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11404112), the Funding Scheme for Young Teachers in Colleges and Universities in Henan Province, China (Grant No. 2017GGJS077), and the Key Scientific Research Project of Colleges and Universities of Henan Province, China (Grant No. 18A140023).

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

Yu-Sheng Wang(王玉生)¹, Min Jia(贾敏)¹, Qiao-Li Zhang(张巧丽)¹, Xiao-Yan Song(宋晓燕)¹, Da-Peng Yang(杨大鹏)^1,2

1 College of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou 450046, China;
2 State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China

Received:2019-06-07 Revised:2019-08-24 Online:2019-10-05 Published:2019-10-05
Contact: Yu-Sheng Wang E-mail:yswang7106@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11404112), the Funding Scheme for Young Teachers in Colleges and Universities in Henan Province, China (Grant No. 2017GGJS077), and the Key Scientific Research Project of Colleges and Universities of Henan Province, China (Grant No. 18A140023).

摘要/Abstract

摘要： Owing to the importance of excited state dynamical relaxation, the excited state intramolecular proton transfer (ESIPT) mechanism for a novel compound containing dual hydrogen bond (abbreviated as “1-enol”) is studied in this work. Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) method, the experimental electronic spectra can be reproduced for 1-enol compound. We first verify the formation of dual intramolecular hydrogen bonds, and then confirm that the dual hydrogen bond should be strengthened in the first excited state. The photo-excitation process is analyzed by using frontier molecular orbital (HOMO and LUMO) for 1-enol compound. The obvious intramolecular charge transfer (ICT) provides the driving force to effectively facilitate the ESIPT process in the S₁ state. Exploration of the constructed S₀-state and S₁-state potential energy surface (PES) reveals that only the excited state intramolecular single proton transfer occurs for 1-enol system, which makes up for the deficiencies in previous experiment.

关键词: excited state intramolecular proton transfer, potential energy surface, intramolecular charge transfer, infrared vibrational spectra

Abstract: Owing to the importance of excited state dynamical relaxation, the excited state intramolecular proton transfer (ESIPT) mechanism for a novel compound containing dual hydrogen bond (abbreviated as “1-enol”) is studied in this work. Using density functional theory (DFT) and time-dependent density functional theory (TDDFT) method, the experimental electronic spectra can be reproduced for 1-enol compound. We first verify the formation of dual intramolecular hydrogen bonds, and then confirm that the dual hydrogen bond should be strengthened in the first excited state. The photo-excitation process is analyzed by using frontier molecular orbital (HOMO and LUMO) for 1-enol compound. The obvious intramolecular charge transfer (ICT) provides the driving force to effectively facilitate the ESIPT process in the S₁ state. Exploration of the constructed S₀-state and S₁-state potential energy surface (PES) reveals that only the excited state intramolecular single proton transfer occurs for 1-enol system, which makes up for the deficiencies in previous experiment.

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

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))

王玉生, 贾敏, 张巧丽, 宋晓燕, 杨大鹏. Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound[J]. 中国物理B, 2019, 28(10): 103105-103105.

Yu-Sheng Wang(王玉生), Min Jia(贾敏), Qiao-Li Zhang(张巧丽), Xiao-Yan Song(宋晓燕), Da-Peng Yang(杨大鹏). Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound[J]. Chin. Phys. B, 2019, 28(10): 103105-103105.

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Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

Ab initio investigation of excited state dual hydrogen bonding interactions and proton transfer mechanism for novel oxazoline compound

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