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

doi:10.1007/s10895-025-04376-x

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	Unraveling the Sensing Mechanism of an ESIPT-Based Ratiometric Fluorescent Probe for the Detection of Phosgene: A Theoretical Study
	Zhang, Qingqing 1; Li, Shun 1; Qiu, Xiaole 1; Yang, Chuan-Lu 2,3
	2025-05-22
Source Publication	JOURNAL OF FLUORESCENCE
ISSN	1053-0509
Pages	11
Contribution Rank	3
Abstract	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.
Keyword	Fluorescence probe ESIPT Sensing mechanism Potential energy curve Hydrogen bonding
DOI	10.1007/s10895-025-04376-x
Indexed By	SCI
Language	英语
WOS Keyword	FLUOROGENIC DETECTION ; DENSITY FUNCTIONALS ; THERMOCHEMISTRY ; CHEMOSENSOR ; MOLECULE ; RATS
Funding Project	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 Research Area	Biochemistry & Molecular Biology ; Chemistry
WOS Subject	Biochemical Research Methods ; Chemistry, Analytical ; Chemistry, Physical
WOS ID	WOS:001507074700001
Publisher	SPRINGER/PLENUM PUBLISHERS
Funding Organization	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
Citation statistics
Document Type	期刊论文
Identifier	http://ir.xao.ac.cn/handle/45760611-7/7826
Collection	中国科学院新疆天文台
Corresponding Author	Zhang, Qingqing; Yang, Chuan-Lu
Affiliation	1.Weifang Univ, Sch Phys & Elect Informat, Weifang 261061, Peoples R China 2.Ludong Univ, Sch Phys & Optoelect Engn, Yantai 264025, Peoples R China 3.Chinese Acad Sci, Xinjiang Astron Observ, Urumqi 830011, Peoples R China
Corresponding Author Affilication	Xinjiang Astronomical Observatory, Chinese Academy of Sciences
Recommended Citation 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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