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<p>Coumarin fluorophores with easily adjustable molecular structures and satisfactory biocompatibility are widely studied in photophysical spectroscopy. Six coumarin derivatives <b>A1</b>–<b>A6</b> were synthesized from salicylaldehyde analogs and 6-hydroxy-1-tetralone. DFT geometry optimization and TD-DFT excited-state calculations were performed using the B3LYP-D3 functional for all six molecules, and Multiwfn software was used to analyze frontier orbitals and intramolecular charge transfer features. UV–vis absorption and fluorescence spectra of <b>A1</b>–<b>A6</b> were recorded in six organic solvents and organic-water mixed solutions, and photophysical parameters were summarized in comparison with theoretical predictions. After a comprehensive comparison of spectral performance across various solvent systems, compound <b>A6</b> was selected for its favorable optical behavior in ethanol–water mixtures and subjected to further tests, including pH stability, ethanol–water polarity gradient, concentration dependence, and time stability. Preliminary cell imaging was performed to assess its biocompatibility. This work establishes systematic solvent-dependent spectral data for coumarin analogs and explains their optical differences through theoretical approaches, providing a reference for further structural modification of coumarin-based luminescent dyes.</p>

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A systematic study on solvent responses of coumarin-based fluorophores for cellular bioimaging

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年7月31日

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  • Wenxin Yao,
  • Jiayue Lu,
  • Yuting Yang,
  • Nan Jia

摘要

Coumarin fluorophores with easily adjustable molecular structures and satisfactory biocompatibility are widely studied in photophysical spectroscopy. Six coumarin derivatives A1–A6 were synthesized from salicylaldehyde analogs and 6-hydroxy-1-tetralone. DFT geometry optimization and TD-DFT excited-state calculations were performed using the B3LYP-D3 functional for all six molecules, and Multiwfn software was used to analyze frontier orbitals and intramolecular charge transfer features. UV–vis absorption and fluorescence spectra of A1–A6 were recorded in six organic solvents and organic-water mixed solutions, and photophysical parameters were summarized in comparison with theoretical predictions. After a comprehensive comparison of spectral performance across various solvent systems, compound A6 was selected for its favorable optical behavior in ethanol–water mixtures and subjected to further tests, including pH stability, ethanol–water polarity gradient, concentration dependence, and time stability. Preliminary cell imaging was performed to assess its biocompatibility. This work establishes systematic solvent-dependent spectral data for coumarin analogs and explains their optical differences through theoretical approaches, providing a reference for further structural modification of coumarin-based luminescent dyes.