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<p>Employing Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT), this study delves into the impact of electron-withdrawing groups on the Excited-State Intramolecular Proton Transfer (ESIPT) process in benzothiazole derivative HBTY. Through molecular structure optimization, infrared vibrational frequency calculations, charge distribution analysis, and potential energy curve construction, it is revealed that electron-withdrawing groups notably strengthen intramolecular hydrogen bonding (IHB) in the excited state, lowering the energy barrier for proton transfer and thus facilitating ESIPT. This research offers a theoretical foundation for designing high-performance fluorescent probes and enhances our understanding of the photophysical properties of benzothiazole derivative.</p>

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Mechanistic study on the influence of electron-withdrawing groups on HBTY derivatives

  • 期刊论文

  • 发表日期：

    2025年6月18日

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  • Qun Liu

摘要

Employing Density Functional Theory (DFT) and Time-Dependent DFT (TDDFT), this study delves into the impact of electron-withdrawing groups on the Excited-State Intramolecular Proton Transfer (ESIPT) process in benzothiazole derivative HBTY. Through molecular structure optimization, infrared vibrational frequency calculations, charge distribution analysis, and potential energy curve construction, it is revealed that electron-withdrawing groups notably strengthen intramolecular hydrogen bonding (IHB) in the excited state, lowering the energy barrier for proton transfer and thus facilitating ESIPT. This research offers a theoretical foundation for designing high-performance fluorescent probes and enhances our understanding of the photophysical properties of benzothiazole derivative.