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‌Discrimination of Triphenylmethane Drug in Aquatic Products Using Fluorescence Sensor Array Based on Rare-Earth Complexes‌. 基于稀土配合物的荧光传感器阵列对水产品中三苯甲烷类药物的鉴别
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-30 DOI: 10.1007/s10895-025-04692-2
Ling Chen, Keman Shao, Jiajia Xu, Xiwen Wang, Zhenwei Huang, Zhengzhong Lin

Four rare-earth complexes were prepared using Eu³⁺ and Tb³⁺ as central rare-earth ions and benzoic acid, furoic acid, α-thenoyltrifluoroacetone, and phenanthroline as organic ligands, and a four-channel fluorescent sensor array was constructed for the identification of triphenylmethane drugs. The four sensing units have different degrees of fluorescence response to six triphenylmethane drugs. The fluorescence quenching of Eu(III) complex by malachite green and Tb(III) complex by methyl violet were confirmed to be the FRET effect. After five parallel experiments, a 4 × 6 × 5 fluorescence data matrix was obtained, and the linear discriminant method were used to distinguish six triphenylmethane drugs at 0.1, 1.0, and 10 µmol L⁻¹ and mixed triphenylmethane drugs at 1.0 µmol L⁻¹ with an accuracy rate of 100%. The array achieved the identification of triphenylmethane drugs in fish samples with accuracy rate of 97.4%.

以Eu³+和Tb³+为中心稀土离子,苯甲酸、呋喃酸、α-烯酰三氟丙酮和菲罗啉为有机配体制备四种稀土配合物,构建四通道荧光传感器阵列,用于三苯甲烷类药物的鉴定。四种传感单元对六种三苯基甲烷药物有不同程度的荧光响应。证实了Eu(III)配合物被孔雀石绿猝灭和Tb(III)配合物被甲基紫猝灭是FRET效应。经过5次平行实验,得到4 × 6 × 5的荧光数据矩阵,用线性判别法分别区分0.1、1.0、10µmol L -⁻¹的6种三苯甲烷药物和1.0µmol L -⁻¹的混合三苯甲烷药物,准确率为100%。该阵列对鱼类样品中三苯甲烷类药物的鉴定准确率为97.4%。
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引用次数: 0
Design, Synthesis, and Fluorescence Properties of Bis-Schiff Base Derivatives Via Spectroscopic, Computational, and Docking Approaches. 双希夫碱衍生物的设计,合成和荧光性质通过光谱,计算和对接方法。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-29 DOI: 10.1007/s10895-025-04693-1
D Rajadurai, Sami A Al-Hussain, Natarajan Elangovan, Sobhi M Gomha, A Sirajunnisa, S Sowrirajan, Magdi E A Zaki

This study emphasises the Synthesis of novel bis-Schiff base derivatives via the condensation reaction of two different aldehydes with a aromatic diamine. This reaction was carried out between p-phenylenediamine with 4-chlorobenzaldehyde and 2,4-dichlorobenzaldehyde. The study will explain the structural comparison between the compound PP4CLB and PP24CLB. The synthetic compounds' configurations were verified by DFT calculations, and their structural integrity was verified by NMR, Raman, and IR spectroscopy. To provide a detailed characterisation of molecular properties, the study included a wide range of analyses, such as the assessment of molecular electrostatic potential, frontier molecular orbitals, and HOMO-LUMO energy gaps. For our molecular docking analysis, we used the Tdp1 catalytic domain in complex with an inhibitor (PDB ID: 6W7J) protein as the target. Both PP4CLB and PP24CLB used the same protein structure. The docking results indicated that PP24CLB demonstrated a marginally superior binding affinity (-8.03 kcal/mol) relative to PP4CLB (-7.89 kcal/mol). The interaction analysis showed that both ligands made several stabilising connections in the active site of 6W7J. PP24CLB had two hydrogen bonds and other non-covalent interactions. On the other hand, PP4CLB had other non-covalent interactions. The PASS prediction showed that our compound is very likely to have biological activity, with a Pa value of 0.849. This Pa score means that the compound is very likely to work as a Glycosylphosphatidylinositol phospholipase D (GPI-PLD) inhibitor.

本研究着重于通过两种不同的醛与芳香二胺的缩合反应合成新的双希夫碱衍生物。对苯二胺与4-氯苯甲醛和2,4-二氯苯甲醛进行了反应。本研究将解释化合物PP4CLB和PP24CLB的结构比较。通过DFT计算验证了合成化合物的构型,并通过NMR、Raman和IR光谱验证了其结构完整性。为了提供分子性质的详细表征,该研究包括了广泛的分析,如分子静电势、前沿分子轨道和HOMO-LUMO能隙的评估。在我们的分子对接分析中,我们使用了Tdp1催化结构域与抑制剂(PDB ID: 6W7J)蛋白的复合物作为目标。PP4CLB和PP24CLB使用相同的蛋白结构。对接结果表明,PP24CLB的结合亲和力(-8.03 kcal/mol)略优于PP4CLB (-7.89 kcal/mol)。相互作用分析表明,这两种配体在6W7J的活性位点上形成了几个稳定连接。PP24CLB具有两个氢键和其他非共价相互作用。另一方面,PP4CLB具有其他非共价相互作用。PASS预测表明该化合物极有可能具有生物活性,Pa值为0.849。这个Pa值意味着该化合物很可能作为糖基磷脂酰肌醇磷脂酶D (GPI-PLD)抑制剂。
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引用次数: 0
Dual-Excitation Ratiometric Fluorescent Probe for Identification of Biogenic Amines and Its Application in Food Spoilage Detection. 双激发比例荧光探针鉴别生物胺及其在食品腐败检测中的应用。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-29 DOI: 10.1007/s10895-025-04687-z
Chen Li, Shengjie Niu, Siwen Yu, Hang Li, Shengrui Zhang, Xiaoyan Cao, Lihua Li, Huiping Dai, Jiangjiang Sun, Hua Li, Qin Wang

The freshness of food is directly connected with safety, hygiene, and human health. Accurate quantification of biogenic amine level is crucial for assessing the food quality. Therefore, a dual-excitation ratiometric fluorescent probe MCCN based on hemicyanine dye for the examination of biogenic amines was constructed. After the addition of biogenic amines to the MCCN solution, an elimination reaction occurred after a nucleophilic addition reaction to form Schiff base MC-CA, resulting in colorimetric and ratiometric fluorescence responses. The probe MCCN solution was blue. After successively adding biogenic amines (cadaverine, n-butylamine and spermidine), the fluorescence emission intensity of probe MCCN at 709 nm reduced under excitation at 650 nm, meanwhile a new fluorescence emission peak emerged at 545 nm gradually increased under excitation at 450 nm, accompanying by a visible color variation from blue to yellow. The probe MCCN also displayed remarkable selectivity toward biogenic amines over other analytes. Based on the above excellent characteristics, the probe MCCN was successfully utilized to detect biogenic amines in the extract supernatant of shrimp and fish during the spoilage process. In addition, photographing the MCCN-loaded food extract supernatant enabled the correlation of color parameters with storage time, affording an accurate and simple method to reveal food spoilage process. The excellent sensing performance makes the MCCN probe a convenient and accurate screening platform for real-time assessing food freshness.

食品的新鲜度直接关系到安全、卫生和人体健康。生物胺含量的准确定量对食品质量评价至关重要。为此,构建了一种基于半花青碱染料的双激发比例荧光探针MCCN,用于检测生物胺。在mcn溶液中加入生物胺后,在发生亲核加成反应后发生消去反应,生成席夫碱MC-CA,产生比色和比例荧光反应。探针MCCN溶液为蓝色。在陆续加入生物胺(尸胺、正丁胺和亚精胺)后,探针MCCN在709 nm处的荧光发射强度在650 nm处激发下降低,同时在545 nm处出现一个新的荧光发射峰,在450 nm处激发下逐渐增加,并伴有从蓝色到黄色的可见颜色变化。与其他分析物相比,该探针对生物胺也表现出显著的选择性。基于上述优良特性,成功地将MCCN探针用于检测虾和鱼腐坏过程中提取上清液中的生物胺。此外,对加载mccn的食品提取液上清液进行拍照,使颜色参数与储存时间的相关性得以实现,为揭示食品腐败过程提供了一种准确、简便的方法。优异的传感性能使MCCN探针成为实时评估食品新鲜度的方便、准确的筛选平台。
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引用次数: 0
Computational Investigation of Dicyanoisophorone-Based Fluorophores: Substituent and Site Effects. 基于双氰异膦酮的荧光团的计算研究:取代基和位效应。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-29 DOI: 10.1007/s10895-025-04686-0
Yating Ding, Zhengze Zhang, Rui Wu, Ying Xu, Qu Zhang, Zhao Liu, Junqiang Lei

Dicyanoisophorone-based fluorophores (DF) hold broad application prospects in the fields of fluorescent probes and biomedicine. However, the structure-activity relationship (SAR) of these fluorophores following the introduction of different substituents at distinct sites remains unclear, which limits their further application and performance optimization. In this study, we systematically investigated the effects of introducing electron-donating groups (Me, OMe, NH₂, NMe₂ and NPh₂) and electron-withdrawing groups (F, NO₂, COOH, CN and SO₃H) at the C3, C4, and C6 sites of the benzene ring on the structure and properties of DF from a theoretical perspective, thereby providing a theoretical basis and reference for the subsequent modification and improvement of this class of fluorescent probes.

双氰异膦酮基荧光团在荧光探针和生物医学领域具有广阔的应用前景。然而,这些荧光团在不同位置引入不同取代基后的构效关系(SAR)尚不清楚,这限制了它们的进一步应用和性能优化。本研究从理论角度系统研究了在苯环的C3、C4、C6位点上引入给电子基团(Me、OMe、NH₂、NMe₂和NPh₂)和吸电子基团(F、NO₂、COOH、CN和SO₃H)对DF结构和性能的影响,为后续对这类荧光探针的修饰和改进提供理论依据和参考。
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引用次数: 0
Preparation of a Near-infrared Probe Based on Triphenylamine Thiophene and its Use for the Fluorescence Imaging of H2S in Living Cells. 三苯胺噻吩近红外探针的制备及其在活细胞中硫化氢荧光成像中的应用
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-29 DOI: 10.1007/s10895-025-04682-4
Lu Yang, Huan Li, Miaomiao Li, Aoxiang Fu, Shiqiong Bai, Jing Li, Linlin Yang, Guangjie He

Hydrogen sulfide (H2S) functions as a critical gaseous signaling molecule, and dysregulated levels are linked to various pathological conditions, such as diabetes, cardiovascular disorders, Alzheimer's disease, and malignant tumors. To facilitate disease monitoring and improve the understanding of related mechanisms, it is imperative to establish a rapid and precise method for detecting H2S. In this work, we have designed a new near-infrared fluorescent probe, designated TPA-YL, for H2S sensing. TPA-YL probe utilizes triphenylamine thiophene dye as a fluorophore, and 2,4-dinitrobenzenesulfonyl (DNS) as the response site for H2S. In the presence of H2S, the responsive group in TPA-YL undergoes thiolysis, and near-infrared fluorescence from the fluorophore is "turned on". The resulting fluorescence signal exhibits a good linear relationship with H2S up to 50 µM (limit of detection, 17 nM). The advantages of TPA-YL include: a long emission wavelength (642 nm); a large Stokes shift (188 nm); high selectivity; as well as remarkable sensitivity (under physiological conditions). Furthermore, the TPA-YL probe has been effectively applied for visualizing both externally supplied and internally generated H2S in HeLa cells via fluorescence imaging. Thus, this probe provides a promising strategy for studying the role of H2S in intricate physiological and pathological mechanisms. We develop a novel near-infrared fluorescent probe (TPA-YL) for the detection of H2S. In the presence of H2S, the responsive group in TPA-YL undergoes thiolysis, and near-infrared fluorescence from the fluorophore is "turned on". TPA-YL enables H2S detection in both in vitro and in vivo settings.

硫化氢(H2S)是一种关键的气体信号分子,其水平失调与各种病理状况有关,如糖尿病、心血管疾病、阿尔茨海默病和恶性肿瘤。为了方便疾病监测和提高对相关机制的认识,建立一种快速、精确的H2S检测方法势在必行。在这项工作中,我们设计了一种新的近红外荧光探针,命名为TPA-YL,用于H2S检测。TPA-YL探针利用三苯胺噻吩染料作为荧光团,2,4-二硝基苯磺酰(DNS)作为H2S的响应位点。在H2S存在下,TPA-YL中的响应基团发生硫解,荧光团中的近红外荧光被“打开”。所得荧光信号与H2S在50µM范围内呈良好的线性关系(检测限为17 nM)。TPA-YL的优点是:发射波长长(642 nm);Stokes位移较大(188 nm);高选择性;以及显著的灵敏度(生理条件下)。此外,TPA-YL探针已被有效地应用于HeLa细胞中外源性和内源性H2S的荧光成像。因此,该探针为研究H2S在复杂的生理和病理机制中的作用提供了一个有希望的策略。我们开发了一种新型的近红外荧光探针(TPA-YL)用于检测H2S。在H2S存在下,TPA-YL中的响应基团发生硫解,荧光团中的近红外荧光被“打开”。TPA-YL能够在体外和体内检测H2S。
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引用次数: 0
Biogenic Carbon dots Derived from Mammea suriga for dye Degradation and Biological Applications. 从哺乳动物中提取生物炭点用于染料降解及生物应用。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-29 DOI: 10.1007/s10895-025-04648-6
Vishaka Dhuri, Pritesh P Khobrekar, Shefali S Ainkar, Melita Rebello, Delicia A Barretto, Sandesh T Bugde, Rupesh E Patre

In this work, we report the green synthesis of fluorescent carbon dots (MS-CDs) from Mammea suriga leaves via a simple and efficient probe for environmental detoxification. The synthesized MS-CDs were spectroscopically characterized by UV-Vis spectroscopy, fluorescence spectroscopy, FTIR, HR-TEM, X-ray diffraction, and 13C NMR spectroscopy. The particle sizes were found to be in the range of 2.2-4.6 nm. FTIR analysis confirmed the presence of -OH functional groups, and XRD studies confirmed the amorphous nature of the MS-CDs. The synthesized MS-CDs were used as a photocatalyst in the degradation of Eosin B, exhibiting 90% and 68% degradation activity at pH 6 and pH 9, respectively, within 240 min. Furthermore, the biological studies reflected that the MS-CDs are a promising scaffold owing to their excellent antioxidant and anti-inflammatory properties with IC50 values as 42.92 ± 0.92 and 34.00 ± 0.98 µg/mL respectively. Additionally, MS-CDS exhibited significant antidiabetic potency with IC50 value as 33.57 ± 0.73 and 25.78 ± 0.51 µg/mL for α-amylase and α-glucosidase inhibition, respectively. This study highlights MS-CDs as promising dual-function materials, combining efficient photocatalytic performance with potent biological activities.

在这项工作中,我们报告了绿色合成荧光碳点(MS-CDs)从Mammea suriga叶片通过一个简单而有效的探针环境解毒。采用紫外可见光谱、荧光光谱、FTIR、HR-TEM、x射线衍射和13C NMR对合成的MS-CDs进行了表征。颗粒尺寸在2.2 ~ 4.6 nm之间。FTIR分析证实了-OH官能团的存在,XRD研究证实了MS-CDs的无定形性质。合成的MS-CDs作为光催化剂用于降解伊红B,在pH 6和pH 9条件下,降解活性分别为90%和68%,降解时间为240 min。此外,生物学研究表明,MS-CDs具有良好的抗氧化和抗炎性能,IC50值分别为42.92±0.92和34.00±0.98µg/mL,是一种很有前景的支架材料。此外,MS-CDS对α-淀粉酶和α-葡萄糖苷酶的IC50分别为33.57±0.73和25.78±0.51µg/mL。本研究强调了MS-CDs是一种很有前途的双功能材料,它结合了高效的光催化性能和强大的生物活性。
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引用次数: 0
A Phenazine-Based Fluorescent Probe with Imidazoline-2-Thione for Rapid and Selective Detection of HOCl in Living Cells. 基于非那嗪的咪唑-2-硫酮荧光探针用于活细胞中HOCl的快速和选择性检测。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-28 DOI: 10.1007/s10895-025-04683-3
Yingying Jing, Mengzhen Guo, Xiaoxuan Kong, Yanzhen Cao, Runle Liu, Jinhan Lu, Yen Leng Pak

Hypochlorous acid (HOCl) is a reactive oxygen species involved in both host defense and pathological processes, making its detection in biological systems of critical importance. Herein, we report the design and synthesis of a phenazine-based fluorescent probe, PNN, incorporating an imidazoline-2-thione recognition unit for selective HOCl detection. PNN exhibits a distinct "turn-on" fluorescence at 555 nm upon reaction with HOCl, with an enhancement of approximately 108-fold, surpassing that of previously reported thione-based probes, which typically emit in the 445-505 nm range. PNN also shows high sensitivity, rapid response, and excellent selectivity over other reactive oxygen and nitrogen species. Furthermore, PNN displays negligible cytotoxicity in HeLa cells and enables concentration-dependent visualization of exogenous HOCl in living cells. These features position PNN as a robust and reliable tool for monitoring HOCl in complex biological environments, providing a versatile platform for investigating its physiological and pathological functions.

次氯酸(HOCl)是一种参与宿主防御和病理过程的活性氧,其检测在生物系统中具有至关重要的意义。在此,我们设计并合成了一种基于非那嗪的荧光探针,PNN,其中包含一个咪唑啉-2-硫酮识别单元,用于选择性检测HOCl。与HOCl反应后,PNN在555 nm处表现出明显的“开启”荧光,增强了约108倍,超过了先前报道的基于硫酮的探针,其通常在445-505 nm范围内发射。与其他活性氧和活性氮相比,PNN具有高灵敏度、快速响应和良好的选择性。此外,PNN在HeLa细胞中显示可忽略不计的细胞毒性,并使活细胞中外源性HOCl的浓度依赖性可视化。这些特点使PNN成为复杂生物环境中监测HOCl的强大可靠工具,为研究其生理和病理功能提供了一个通用平台。
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引用次数: 0
Fluorescent 'Turn-On' 1,2,3-Triazole Probe for Selective and Precise Pb²⁺ and Cu2+ Ions Detection in Tap Water: Mimicking INHIBIT Logic Gate, DFT Insights. 荧光“开启”1,2,3-三唑探针用于自来水中pb2 +和Cu2+的选择性和精确检测:模拟抑制逻辑门,DFT见解。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-27 DOI: 10.1007/s10895-025-04631-1
Nancy George, Parveen Saini, Gurjaspreet Singh, Harshbir Kaur, Gurpreet Kaur, Jandeep Singh, Monika Sindhu, Sushma, Pallavi Singh

Schiff base tethered 1,2,3-triazole (TBT) having excellent optical properties were examined via fluorescence and UV-vis spectroscopy that revealed it to be a highly selective and sensitive Lead and Copper ions sensor. TBT exhibited colorimetric changes for the Cu2+ and Pb2+ ions in the solution form. The probe TBT exhibited ultra-low detection limit of 190 pM and 130 pM for the Cu2+ and Pb2+ ions respectively. The Job's plot analysis confirmed the 1:1 stoichiometry of TBT-Cu2+ and TBT-Pb2+ complexes and time dependent, pH titration, and the reversibility, mimicking INHIBIT logic gate, were also explored photo-physically. Moreover, TBT-Cu(II) and TBT-Pb(II) complexes were studied via DFT studies at the B3LYP/6-311G++(d, p)/LANL2DZ depicting their binding interactions that supplemented with their experimental FTIR and mass analysis. Furthermore, the practical utility of sensor TBT was validated in real water samples with exclusive Pb(II) and Cu(II) ions detection imminent potential in environmental and analytical applications.

通过荧光和紫外-可见光谱对希夫碱系结1,2,3-三唑(TBT)具有优良的光学性能进行了研究,表明它是一种高选择性、高灵敏度的铅、铜离子传感器。TBT对溶液形式的Cu2+和Pb2+离子表现出比色变化。探针TBT对Cu2+和Pb2+离子的超低检出限分别为190 pM和130 pM。Job’s plot分析证实了TBT-Cu2+和TBT-Pb2+配合物的1:1化学计量,以及时间依赖性,pH滴定和可逆性,模拟抑制逻辑门,也进行了光物理探索。此外,通过B3LYP/6- 311g++ (d, p)/LANL2DZ的DFT研究了TBT-Cu(II)和TBT-Pb(II)配合物,描述了它们的结合相互作用,并补充了它们的实验FTIR和质量分析。此外,传感器TBT的实际效用在实际水样中得到了验证,具有单独的Pb(II)和Cu(II)离子检测在环境和分析应用中迫在眉睫的潜力。
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引用次数: 0
Brightly Luminescent Red-Emitting Europium (III) Complexes Prepared with Fluro Quinoline and Ancillary Ligands. 含氟喹啉及辅助配体制备的发光红光铕(III)配合物
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-27 DOI: 10.1007/s10895-025-04669-1
Poonam Kumari, Vaishnavi Lather, Pratibha Ahlawat, Bhawna Rathee, Harkesh Sehrawat, V B Taxak, Rajesh Kumar

The liquid-assisted grinding method synthesizes six novel europium complexes with "6-fluoro-7-piperazinyl-4-quinoline" (L) and heterocyclic ancillary ligands. This synthesis method is eco-friendly and less time-consuming. The prepared complexes were characterised by various spectroscopic techniques CHN analysis IR, UV-Vis, XRD, EDAX and SEM. IR and NMR spectroscopic techniques indicate the mode of coordination of the ligand and ancillary ligand with metal ions. UV-vis absorption and reflectance spectra of the all complexes give information about the optical properties and Urbach energy of the complexes. Photoluminescent properties in powder and solution state suggest that the complexes show ruby red emission under UV radiation. The 5D07F2 transition is responsible for emitting ruby red color. The intensity of europium transitions increases with the introduction of an ancillary ligand along with L. Judd Ofelt parameter is also vital to define the symmetry of lanthanide coordination environment and lanthanide-ligand bond's nature in the complexes. The LUMPAC software also validates the JO parameters. Color purity and the CCT (correlated colour temperature) values indicate that the complexes with high color purity, warm red-light sources, are used in the illuminating OLEDs. The thermal stability of complexes is investigated by thermogravimetric analysis and temperature-dependent photoluminescence. The branching ratio and lasing aspect were also precisely derived. As a result of all characterisation, these complexes are used in photoluminescent and optoelectronic devices. Complexes are a strong contender for the antimicrobial and antioxidant agent because they have good biological properties.

液体辅助研磨法合成了6种新型铕配合物,其中含有“6-氟-7-哌嗪基-4-喹啉”(L)和杂环辅助配体。这种合成方法既环保又省时。用各种光谱技术对所制备的配合物进行了表征,包括CHN、IR、UV-Vis、XRD、EDAX和SEM。红外光谱和核磁共振光谱技术表明了配体和辅助配体与金属离子的配位模式。所有配合物的紫外-可见吸收光谱和反射光谱提供了配合物的光学性质和乌尔巴赫能的信息。在粉末和溶液状态下的光致发光性能表明,配合物在紫外辐射下具有红宝石红色的发光特性。5D0→7F2跃迁负责发出宝石红色。随着辅助配体的引入,铕跃迁的强度随着l的增加而增加。Judd offelt参数对于确定配合物中镧系元素配位环境的对称性和镧系元素-配体键的性质也至关重要。LUMPAC软件还验证JO参数。色纯度和相关色温(CCT)值表明,具有高色纯度的配合物,暖红色光源,用于照明oled。通过热重分析和温度依赖性光致发光研究了配合物的热稳定性。并精确地推导了分支比和激光长。作为所有表征的结果,这些配合物用于光致发光和光电子器件。配合物具有良好的生物学特性,是抗微生物和抗氧化剂的有力竞争者。
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引用次数: 0
From Oxygen to Sulfur: Rhodamine Hydrazide Probes for Peroxynitrite Detection from the Perspective of Theoretical Calculation. 从氧到硫:罗丹明肼探针检测过氧亚硝酸盐的理论计算。
IF 3.1 4区 化学 Q2 BIOCHEMICAL RESEARCH METHODS Pub Date : 2025-12-23 DOI: 10.1007/s10895-025-04684-2
Fei Deng, Enmin Zhang, Zhaowen Xu, Dongsheng Sun, Yu Xie, Xiuguang Yi, Jian Huang, Limin Liu

The hydrazide functional group is known for its specific recognition of peroxynitrite. Upon incorporation into rhodamine fluorophores, the resulting fluorescent probes have been widely used for the real-time tracking of peroxynitrite in biological systems. However, the lack of in-depth research on the fundamental reaction mechanism in peroxynitrite detection has limited the optimization of these probes. In this study, we developed two hydrazide-based peroxynitrite probes by linking hydrazine moiety to rhodamine and thio-rhodamine. The responsiveness of these probes toward peroxynitrite was also systematically investigated. Theoretical calculations indicate that the key mechanism of hydrazide-based probes in peroxynitrite detection lies in the reduced Gibbs free energy difference between the ring-open and ring-closed isomers of the oxidized intermediate, which thereby facilitates the ring-opening process. Overall, this study elucidates the reaction mechanism of hydrazide-based peroxynitrite probes from the perspective of Gibbs free energy, providing valuable insights for the rational design and optimization of rhodamine ring-opening probes.

肼官能团以其对过氧亚硝酸盐的特异性识别而闻名。经掺入罗丹明荧光团后,所得到的荧光探针已广泛用于生物系统中过氧亚硝酸盐的实时跟踪。然而,缺乏对过氧亚硝酸盐检测基本反应机理的深入研究,限制了这些探针的优化。在这项研究中,我们通过联联肼部分与罗丹明和硫代罗丹明制备了两种基于肼的过氧亚硝酸盐探针。这些探针对过氧亚硝酸盐的响应性也进行了系统的研究。理论计算表明,肼基探针检测过氧亚硝酸盐的关键机理在于氧化中间体开环和闭环异构体之间的吉布斯自由能差减小,从而促进了开环过程。综上所述,本研究从吉布斯自由能的角度阐明了肼基过氧亚硝酸盐探针的反应机理,为罗丹明开环探针的合理设计和优化提供了有价值的见解。
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引用次数: 0
期刊
Journal of Fluorescence
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