2023
DOI: 10.1021/acs.jcim.2c01642
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Theoretical Studies and Design Strategies of Highly Efficient Two-Photon Excited Fluorescent Probes for Hydrogen Sulfide Detection through Simulation of Excited-State Dynamics

Abstract: Hydrogen sulfide (H2S) plays a critical role in numerous physiological and pathological processes, but an abnormal level of H2S in living systems can cause various diseases. To detect the level of endogenous H2S in a complicated biological system, the luminous mechanism of “turn-on” probe for H2S monitoring has been deeply explored through the simulation of excited-state dynamic processes, and the effect of different geometric modifications on optical properties has been minutely investigated based on molecula… Show more

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Cited by 5 publications
(5 citation statements)
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“…Conversely, the smaller the non-radiative decay process, the larger of the . Internal conversion (IC), as a non-radiative decay from the first excited state to ground state, is the most important component during the non-radiative process [ 56 ]. The IC rate can be calculated under harmonic oscillator approximation though Fermi’s golden rule and is expressed as [ 57 ]: …”
Section: Methodsmentioning
confidence: 99%
“…Conversely, the smaller the non-radiative decay process, the larger of the . Internal conversion (IC), as a non-radiative decay from the first excited state to ground state, is the most important component during the non-radiative process [ 56 ]. The IC rate can be calculated under harmonic oscillator approximation though Fermi’s golden rule and is expressed as [ 57 ]: …”
Section: Methodsmentioning
confidence: 99%
“…Γ is the spectral broadening factor (see part II in the ESI†) and is assumed to be 0.05 eV. 69 The common unit of σ tpa is Göppert–Mayer (GM), and 1 GM equals 10 −50 cm 4 s photon −1 .…”
Section: Theoretical Methodsmentioning
confidence: 99%
“…Thus, alkyne group substitution at 3position of the thiazole ring led to the smaller transition orbital overlap and further reduced the oscillator strength of 11 A. [19] Compared with molecule 11 A (f: 0.6082), molecule 11 B following with amine group substituted in para-position of benzene ring had larger oscillator strengths (f: 0.9824) likely due to that the amine substitution in para-position enhanced the corresponding transition orbital overlap (see Figure S4).…”
Section: Moleculesmentioning
confidence: 99%
“…[16][17][18] Furthermore, some potential fluorescent compounds, which were investigated by systemic theoretical investigation, need to be synthesized to verify the excellent optical properties. [19][20] Therefore, it is urged to develop more novel small molecular fluorescence compounds for various bioimaging applications by theoretical and experimental methods.…”
Section: Introductionmentioning
confidence: 99%