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首页> 外文期刊>RSC Advances >Solvation effect and binding of rhaponticin with iron: a spectroscopic and DFT/TDDFT study
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Solvation effect and binding of rhaponticin with iron: a spectroscopic and DFT/TDDFT study

机译：rhaponticin与铁的溶剂化效应和结合：光谱和DFT / TDDFT研究

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In this article, both experimental and computational methods are employed to investigate the photophysics of rhaponticin (RH). The bathochromic shift was observed in absorption and fluorescence spectra with increasing solvent polarity, which implied that the charge transition of RH involved was π → π*. The results showed that RH possess strong intramolecular charge transfer (ICT), and the most important parameter to characterize the photophysical behavior of RH is the intermolecular hydrogen bonding ability of the solvent. The hydrogen bonding effect occurred at the localized electron-acceptor oxygen at the glycoside bond. Density functional theory (DFT) and time dependent density functional theory (TDDFT) were used to obtain the most stable structure, electronic excitation energy, dipole moments and charge distribution. The result was found to be 2.23 and 3.67 D in ground state and excited state respectively. Fluorescence quenching of RH owing to the photoinduced electron transfer (PET) is facilitated in alkaline media. The p K _(a) value of RH was 6.39, which defined RH as a highly efficient “off–on” switcher. The effect of different metal ions on the fluorescence spectra of RH was also investigated, and the fluorescence quenching of RH depended on the nature of ions. The best performance was accomplished for binding with the Fe ~(3+) ion. The interactions of RH with the Fe ~(3+) ion were studied by FT-IR and HPLC, and the binding parameter was calculated by the Stern–Volmer equation. The results obtained reveal the binding activity of RH can make this a candidate as a good source of new agents for thalassemic patients.
机译：在本文中，使用实验和计算方法来研究rhaponticin（RH）的光药。在吸收和荧光光谱中观察到溶剂极性的吸收和荧光光谱，暗示涉及RH的电荷转变为π→π*。结果表明，RH具有强烈的分子内电荷转移（ICT），以及表征RH的光物理行为的最重要参数是溶剂的分子间氢键能力。氢键粘合效果在糖苷键处的局部电子 - 受体氧中发生。密度函数理论（DFT）和时间依赖性密度泛函理论（TDDFT）用于获得最稳定的结构，电子励磁能量，偶极矩和电荷分布。结果分别发现了基地和激发态的2.23和3.67d。由于光态电子转移（PET）的荧光猝灭在碱性介质中促进。 RH的P _（a）值为6.39，其定义了RH作为高效的“OFF-ON”切换器。还研究了不同金属离子对RH荧光光谱的影响，RH的荧光猝灭取决于离子的性质。完成最佳性能以与Fe〜（3+）离子结合。通过FT-IR和HPLC研究了RH与Fe〜（3+）离子的相互作用，并通过船尾的Volmer方程计算了结合参数。得到的结果揭示了RH的结合活性可以使该候选人作为炎症患者的新试剂的良好来源。

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