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  1. Article ; Online: Unraveling the Mechanism of ACQ-to-AIE Transformation of Fluorescein Derivatives.

    Jiang, Gaoshang / Liu, Jianyong / Zhou, Panwang

    The journal of physical chemistry. A

    2023  Volume 127, Issue 24, Page(s) 5193–5201

    Abstract: Although fluorescein derivatives have excellent properties and strong practicability, they are typical aggregation-induced quenching (ACQ) molecules, which are not conducive to working in the solid state. Recently, the fluorescein derivative Fl-Me with ... ...

    Abstract Although fluorescein derivatives have excellent properties and strong practicability, they are typical aggregation-induced quenching (ACQ) molecules, which are not conducive to working in the solid state. Recently, the fluorescein derivative Fl-Me with aggregation-induced emission (AIE) property was synthesized, which brought a new dawn for the research and development of fluorescein-based materials. In this study, the AIE mechanism of Fl-Me was investigated based on time-dependent density functional theory and the ONIOM method. The results revealed that an effective dark-state deactivation pathway leads to the fluorescence quenching of Fl-Me in a solution environment. Accordingly, the AIE phenomenon originates from the closure of the dark-state quenching channel. It is worth emphasizing that we found that the carbonyl group of molecular Fl-Me has intermolecular hydrogen bonding interaction with the adjacent molecules, which caused the increase of the dark-state energy in the crystalline state. Moreover, the restriction of the rotational motion and the nonexistence of the π-π stacking interaction are beneficial to the enhancement of fluorescence upon aggregation. Finally, the ACQ-to-AIE transformation mechanisms of fluorescein derivatives have been discussed. This work provides deeper insight into the photophysical mechanism for the fluorescein derivatives Fl-Me with AIE feature and eventually is expected to help researchers to develop more fluorescein-based AIE materials with remarkable properties for various fields.
    Language English
    Publishing date 2023-06-09
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.3c02244
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: The two-pronged approach of heteroatoms and substituents to achieve a synergistic regulation of the ESIPT process in amino 2-(2'-hydroxyphenyl)benzoxazole derivatives.

    Feng, Yu / Huang, Xindi / Lv, Meiheng / Yu, Yan / Jiang, Gaoshang / He, Haixiang / Liu, Jianyong

    Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

    2023  Volume 291, Page(s) 122318

    Abstract: Amino 2-(2'-hydroxyphenyl)benzazole derivatives are a class of molecules with excellent photophysical properties. Most of them can be applied as a fluorescent probe via the excited-state intramolecular proton transfer (ESIPT) process. In this work, we ... ...

    Abstract Amino 2-(2'-hydroxyphenyl)benzazole derivatives are a class of molecules with excellent photophysical properties. Most of them can be applied as a fluorescent probe via the excited-state intramolecular proton transfer (ESIPT) process. In this work, we focus on the effects of heteroatoms (O, S) and substituents (acetylacetone, hydrogen) in the derivatives. Using DFT/TDDFT methods with the B3LYP-D3BJ functionals, the absorption and emission peaks are in good agreement with the experimental data. Results of optimized structures, infrared vibrational spectra, and reduced density gradient present the existence of the ESIPT process in the S
    Language English
    Publishing date 2023-01-04
    Publishing country England
    Document type Journal Article
    ZDB-ID 210413-1
    ISSN 1873-3557 ; 0370-8322 ; 0584-8539 ; 1386-1425
    ISSN (online) 1873-3557
    ISSN 0370-8322 ; 0584-8539 ; 1386-1425
    DOI 10.1016/j.saa.2023.122318
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 51/98: Show issues
    Z 1611 a: Show issues
    924/340: Show issues

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  3. Article ; Online: N-Protonation as a Switch of the Twisted Excited States with ππ* or nπ* Character and Correlation with the π-Electrons Characteristic of Rotatable Bonds.

    Jiang, Gaoshang / Ma, Yinhua / Ding, Junxia / Liu, Jianyong / Liu, Runze / Zhou, Panwang

    Chemistry (Weinheim an der Bergstrasse, Germany)

    2023  Volume 29, Issue 38, Page(s) e202300625

    Abstract: N-protonation for numerous fluorophores is widely known as an efficient switch for the fluorescence turn-on/off in acidic conditions, which has been applied in various scenarios that involve pH monitoring. Yet the universal mechanism for fluorescence ... ...

    Abstract N-protonation for numerous fluorophores is widely known as an efficient switch for the fluorescence turn-on/off in acidic conditions, which has been applied in various scenarios that involve pH monitoring. Yet the universal mechanism for fluorescence regulation through N-protonation is still elusive. Herein, the excited state deactivation processes are systematically investigated for a series of nitrogen-containing fluorescent probes through theoretical approaches. Two types of mechanisms for the complex fluorescent phenomena by N-protonation are concluded: one is through the regulation for the transition to a ππ* twisted intramolecular charge transfer (TICT) state; the other one applies for the case when nonradiative decay pathway is predominant by a dark nπ* state, which is also accompanied by an evident structural twisting and can be regarded as another kind of TICT state. More generally, the formation of the TICT state is closely related to the conjugated π-electrons on the single bond that links the acceptor and donor part of fluorophores, which provides a simple strategy for evaluating the occurrence of the TICT process. The current contributions can bring novel insights for the rational design of functional fluorophores that involve TICT process in the excited states.
    MeSH term(s) Electrons ; Quantum Theory ; Spectrometry, Fluorescence
    Language English
    Publishing date 2023-05-19
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 1478547-X
    ISSN 1521-3765 ; 0947-6539
    ISSN (online) 1521-3765
    ISSN 0947-6539
    DOI 10.1002/chem.202300625
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  4. Article ; Online: Effects of Intermolecular Hydrogen Bonding and Solvation on Enol-Keto Tautomerism and Photophysics of Azomethine-BODIPY Dyads.

    Jiang, Gaoshang / Tang, Zhe / Han, Haiyun / Ding, Junxia / Zhou, Panwang

    The journal of physical chemistry. B

    2021  Volume 125, Issue 32, Page(s) 9296–9303

    Abstract: Boron-dipyrromethene derivatives (BODIPYs) are a category of molecules with excellent photophysical properties and can be applied to various fields. This work investigates the fluorescent properties of two azomethine-BODIPY dyads in different solvents ... ...

    Abstract Boron-dipyrromethene derivatives (BODIPYs) are a category of molecules with excellent photophysical properties and can be applied to various fields. This work investigates the fluorescent properties of two azomethine-BODIPY dyads in different solvents based on the time-dependent density functional theory (TD-DFT) method. The potential energy curves (PECs) show that the polar protic solvent and the enhanced π-conjugation effect can lower the proton-transfer (PT) barriers, causing the main configuration of NA-BODIPY in methanol to be the keto form, while the main configuration of NA-BODIPY in toluene and SA-BODIPY in methanol and toluene is the enol form. The keto forms of the two compounds possess the twisted intramolecular charge transfer (TICT) decay pathway in the excited state identified by the optimized twisted configurations and the appropriate barriers of the TICT process, whereas the twisted configurations of the enol forms are nonexistent. TICT successfully competes with excited-state proton transfer (ESIPT) of the keto form, which leads to the fluorescence quenching of NA-BODIPY in methanol. This work provides new ideas for the influence of enol-keto tautomerism and the competitiveness of TICT and ESIPT on the photophysical properties of BODIPYs and is expected to provide guidance for the design of new BODIPY functional molecules.
    Language English
    Publishing date 2021-08-10
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5207
    ISSN (online) 1520-5207
    DOI 10.1021/acs.jpcb.1c04776
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article: Effects of Intermolecular Hydrogen Bonding and Solvation on Enol–Keto Tautomerism and Photophysics of Azomethine–BODIPY Dyads

    Jiang, Gaoshang / Tang, Zhe / Han, Haiyun / Ding, Junxia / Zhou, Panwang

    Journal of physical chemistry. 2021 Aug. 10, v. 125, no. 32

    2021  

    Abstract: Boron–dipyrromethene derivatives (BODIPYs) are a category of molecules with excellent photophysical properties and can be applied to various fields. This work investigates the fluorescent properties of two azomethine–BODIPY dyads in different solvents ... ...

    Abstract Boron–dipyrromethene derivatives (BODIPYs) are a category of molecules with excellent photophysical properties and can be applied to various fields. This work investigates the fluorescent properties of two azomethine–BODIPY dyads in different solvents based on the time-dependent density functional theory (TD-DFT) method. The potential energy curves (PECs) show that the polar protic solvent and the enhanced π-conjugation effect can lower the proton-transfer (PT) barriers, causing the main configuration of NA-BODIPY in methanol to be the keto form, while the main configuration of NA-BODIPY in toluene and SA-BODIPY in methanol and toluene is the enol form. The keto forms of the two compounds possess the twisted intramolecular charge transfer (TICT) decay pathway in the excited state identified by the optimized twisted configurations and the appropriate barriers of the TICT process, whereas the twisted configurations of the enol forms are nonexistent. TICT successfully competes with excited-state proton transfer (ESIPT) of the keto form, which leads to the fluorescence quenching of NA-BODIPY in methanol. This work provides new ideas for the influence of enol–keto tautomerism and the competitiveness of TICT and ESIPT on the photophysical properties of BODIPYs and is expected to provide guidance for the design of new BODIPY functional molecules.
    Keywords density functional theory ; enols ; fluorescence ; hydrogen ; methanol ; potential energy ; solvation ; solvents ; tautomerization ; toluene
    Language English
    Dates of publication 2021-0810
    Size p. 9296-9303.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1520-5207
    DOI 10.1021/acs.jpcb.1c04776
    Database NAL-Catalogue (AGRICOLA)

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