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Unraveling the Sensing Mechanism of an ESIPT-Based Ratiometric Fluorescent Probe for the Detection of Phosgene: A Theoretical Study

文献类型：期刊论文

作者Zhang, Qingqing1; Li, Shun1; Qiu, Xiaole1; Yang, Chuan-Lu2,3
刊名JOURNAL OF FLUORESCENCE
出版日期2025-05-22
页码11
关键词Fluorescence probe ESIPT Sensing mechanism Potential energy curve Hydrogen bonding
ISSN号1053-0509
DOI10.1007/s10895-025-04376-x
产权排序3
英文摘要Excited state intramolecular proton transfer (ESIPT) process of a novel fluorescence probe 1 and its sensing mechanism for phosgene have been studied theoretically. The optimized geometric configurations and infrared spectroscopy analysis of probe 1 indicate that the intramolecular hydrogen bond (N1-H1N2) is strengthened upon excitation. Potential energy curves confirm that the energy barrier of probe 1 is smaller in the S1 state (6.21 kcal/mol) than that in the S0 state (15.47 kcal/mol), which promotes the occurrence of the ESIPT process. Theoretical calculations show that the absorption and fluorescence spectra of product are both red-shifted (91 and 77 nm, respectively) compared to the probe 1 due to the obvious charge transfer extent. The electron density difference indicates that the charge transfer distance of product (1.83 & Aring;) is larger than that of probe 1 (1.49 & Aring;), which results in the red-shift of emission of product compared to that of probe 1. Therefore, probe 1 can detect phosgene through the fluorescence variation induced by the large extent of charge transition. This work not only provides a theoretical foundation for designing ESIPT-based fluorescent sensors but also highlights their potential in real-time monitoring of toxic gases.
WOS关键词FLUOROGENIC DETECTION ; DENSITY FUNCTIONALS ; THERMOCHEMISTRY ; CHEMOSENSOR ; MOLECULE ; RATS
资助项目Doctoral Research Start-up Fund of Weifang University[2024BS07] ; Weifang Science and Technology Development Plan Foundation[2023GX014] ; Excellent Youth Innovation Team Project of Shandong Higher Education Institutions[2023KJ286] ; National Natural Science Foundation of China[12374232] ; Xinjiang Tianchi Talent Program
WOS研究方向Biochemistry & Molecular Biology ; Chemistry
语种英语
WOS记录号WOS:001507074700001
出版者SPRINGER/PLENUM PUBLISHERS
资助机构Doctoral Research Start-up Fund of Weifang University ; Weifang Science and Technology Development Plan Foundation ; Excellent Youth Innovation Team Project of Shandong Higher Education Institutions ; National Natural Science Foundation of China ; Xinjiang Tianchi Talent Program
源URL[http://ir.xao.ac.cn/handle/45760611-7/7825]  
专题研究单元未命名
通讯作者Zhang, Qingqing; Yang, Chuan-Lu
作者单位1.Weifang Univ, Sch Phys & Elect Informat, Weifang 261061, Peoples R China
2.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
3.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China
推荐引用方式
GB/T 7714		 Zhang, Qingqing,Li, Shun,Qiu, Xiaole,et al. Unraveling the Sensing Mechanism of an ESIPT-Based Ratiometric Fluorescent Probe for the Detection of Phosgene: A Theoretical Study[J]. JOURNAL OF FLUORESCENCE,2025:11.
APA Zhang, Qingqing,Li, Shun,Qiu, Xiaole,&Yang, Chuan-Lu.(2025).Unraveling the Sensing Mechanism of an ESIPT-Based Ratiometric Fluorescent Probe for the Detection of Phosgene: A Theoretical Study.JOURNAL OF FLUORESCENCE,11.
MLA Zhang, Qingqing,et al."Unraveling the Sensing Mechanism of an ESIPT-Based Ratiometric Fluorescent Probe for the Detection of Phosgene: A Theoretical Study".JOURNAL OF FLUORESCENCE (2025):11.

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来源：新疆天文台

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