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S-scheme g-C3N4/Bi2MoO6 heterojunction for enhanced adsorption and visible-light photocatalytic removal of antibiotics: mechanistic insights and transformation pathways S-scheme g-C3N4/Bi2MoO6异质结对抗生素的增强吸附和可见光催化去除:机理和转化途径
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-07-01 Epub Date: 2026-02-04 DOI: 10.1016/j.jphotochem.2026.117098
Hongxia Zhang , Junxin Huang , Ming Zhong , Fangzhen He , Na Dong , Bitao Su , Ziqiang Lei
To address the remediation needs of antibiotic-contaminated water, this study developed a highly efficient and stable novel photocatalyst. A 2D/3D S-scheme g-C3N4/Bi2MoO6 (CN/BMO) heterojunction was synthesized via a simple preparation method, with its core mechanism relying on the internal electric field (IEF) formed at the semiconductor interface. This field actively regulates the S-scheme charge transfer pathway, a process directly validated through a series of photoelectrochemical analyses: significantly quenched photoluminescence signals and shortened carrier lifetimes confirmed efficient interfacial recombination, while enhanced photocurrent responses and reduced electrochemical impedance indicated effective spatial separation of electron-hole pairs. The optimized carrier separation efficiency significantly improved the photocatalytic performance of the material. Under visible light irradiation, the degradation efficiency of tetracycline (TC) reached 85%, with degradation rates exceeding 80% for multiple antibiotic pollutants. Additionally, the material exhibited excellent stability in five consecutive cycling experiments. Mechanistic studies revealed that the synergistic effect of superoxide radicals (·O2) and photogenerated holes (h+) dominated the reaction process, as conclusively verified by electron paramagnetic resonance (EPR) spectroscopy. Degradation pathway analysis via mass spectrometry (MC-LS) demonstrated that TC primarily undergoes cleavage through demethylation, hydroxylation, and ring-opening reactions, with simultaneous assessment of the toxicity and ecological risks of reaction intermediates. This work provides new theoretical foundations and practical solutions for the photocatalytic removal of antibiotics in real water bodies.
为了解决抗生素污染水体的修复需要,本研究开发了一种高效稳定的新型光催化剂。采用简单的制备方法合成了2D/3D S-scheme g-C3N4/Bi2MoO6 (CN/BMO)异质结,其核心机制依赖于半导体界面形成的内部电场(IEF)。该电场积极调节S-scheme电荷转移途径,这一过程通过一系列光电化学分析直接验证:显著猝灭的光致发光信号和缩短的载流子寿命证实了有效的界面重组,而增强的光电流响应和降低的电化学阻抗表明电子-空穴对有效的空间分离。优化后的载体分离效率显著提高了材料的光催化性能。在可见光照射下,四环素(TC)的降解效率达到85%,对多种抗生素污染物的降解率超过80%。此外,该材料在连续五次循环实验中表现出优异的稳定性。机理研究表明,超氧自由基(·O2−)和光生空穴(h+)的协同作用主导了反应过程,电子顺磁共振(EPR)谱分析证实了这一点。质谱(MC-LS)降解途径分析表明,TC主要通过去甲基化、羟基化和开环反应进行裂解,同时对反应中间体的毒性和生态风险进行了评估。本研究为实际水体中抗生素的光催化去除提供了新的理论基础和实践解决方案。
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引用次数: 0
Manipulating room temperature phosphorescence properties: a dual strategy of halogen substitution and hydrostatic pressure 操纵室温磷光性质:卤素取代和静水压力的双重策略
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-07-01 Epub Date: 2026-02-10 DOI: 10.1016/j.jphotochem.2026.117110
Jiaqiang Zhao , Yuanyuan Xu
Pressure-tunable room temperature phosphorescence (RTP) materials hold great promise for advanced optoelectronic applications. This work systematically explores the synergistic effects of halogen substitution and hydrostatic pressure (0–2.5 GPa) on the RTP properties of three model molecules (MPh, MPh-Cl, and MPh-Br) from a theoretical perspective. Through integrated structural analysis, electronic calculations, and excited-state dynamics simulations, we reveal that pressure progressively strengthens intermolecular halogen bonds (C-X···O, X = Cl, Br), which restrict molecular motion and enhance solid-state rigidity. Concurrently, pressure-induced geometric distortions in the S1 state widen the S1-T1 energy gap, thereby suppressing reverse intersystem crossing (RISC) process. Notably, the spin-orbit coupling (SOC) constants and intersystem crossing (ISC) rates exhibit a non-monotonic pressure dependence: an initial decrease (0–0.5 GPa) due to improved planarity is followed by a significant increase (0.5–2.5 GPa) attributable to tighter packing and enhanced n-π* interactions. Among the series, MPh-Br achieves the highest SOC value, the fastest ISC rate, and the most efficient radiative decay rate, leading to superior RTP performance. These results provide fundamental insights into the interplay of chemical substitution and external pressure, offering clear design principles for stimuli-responsive phosphorescent materials.
压力可调室温磷光(RTP)材料在先进光电应用中具有很大的前景。本研究从理论角度系统探讨了卤素取代和静水压力(0-2.5 GPa)对三种模型分子(MPh, MPh- cl和MPh- br) RTP性能的协同效应。通过综合结构分析、电子计算和激化态动力学模拟,我们发现压力逐渐增强了分子间卤素键(C-X···O, X = Cl, Br),从而限制了分子运动并增强了固态刚性。同时,S1态压力引起的几何畸变扩大了S1- t1的能隙,从而抑制了逆向系统间交叉(RISC)过程。值得注意的是,自旋轨道耦合(SOC)常数和系统间交叉(ISC)速率表现出非单调的压力依赖性:由于平面度的提高,初始降低(0-0.5 GPa),随后由于更紧密的填料和增强的n-π*相互作用,显著增加(0.5-2.5 GPa)。其中,MPh-Br具有最高的SOC值、最快的ISC速率和最有效的辐射衰减速率,从而具有优越的RTP性能。这些结果为化学替代和外部压力的相互作用提供了基本的见解,为刺激响应磷光材料的设计提供了明确的原则。
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引用次数: 0
From solvent polarity to molecular packing: photophysical insights into newly synthesized pyridothienopyrimidinone derivatives 从溶剂极性到分子填充:新合成的吡啶噻吩嘧啶酮衍生物的光物理见解
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-07-01 Epub Date: 2026-02-05 DOI: 10.1016/j.jphotochem.2026.117087
Safiyyah A.H. Al-Waleedy , Esam A. Orabi , Etify A. Bakhite , Walid Sharmoukh , Osama Younis
A new series of pyridothienopyrimidinone derivatives (5a-i) was synthesized and structurally verified using elemental and spectral analyses. Their photophysical behaviors were systematically explored in various environments, across solvents of differing polarity (solvatochromism), in DMSO/water mixtures (Aggregation-induced emission, AIE), and in the solid state. Density functional theory calculations were also performed on these compounds to understand their photophysical properties. In DMSO, these compounds emitted blue–green fluorescence whose intensity and wavelength were strongly influenced by the substituents present. Solvatochromic analyses revealed bathochromic shifts in polar solvents, consistent with the presence of excited-state intramolecular charge transfer. AIE studies showed that compound 5b exhibited a marked spectral transformation with increasing water fraction, while 5c and 5f retained their spectral profiles but displayed notable intensity changes. In the solid state, all derivatives produced strong, excitation-independent photoluminescence (PL), with emission maxima spanning from 460 nm (5b) to 517 nm (5a). These findings demonstrate the pivotal role of substituents in tuning emission color and efficiency. Comparisons between solution and solid-state PL further underscored the influence of aggregation and molecular packing on luminescence behavior. Collectively, these insights enhance the understanding of structure–property relationships in pyridothienopyrimidinones and underscore their potential optoelectronic applications.
合成了一系列新的吡多噻吩嘧啶酮衍生物(5a-i),并通过元素分析和光谱分析对其结构进行了验证。系统地探索了它们在不同环境下的光物理行为,包括不同极性溶剂(溶剂致变色)、DMSO/水混合物(聚集诱导发射,AIE)和固态。对这些化合物进行了密度泛函理论计算,以了解它们的光物理性质。在DMSO中,这些化合物发出蓝绿色荧光,其强度和波长受到取代基的强烈影响。溶剂致变色分析揭示了极性溶剂中的变色变化,这与激发态分子内电荷转移的存在相一致。AIE研究表明,化合物5b随着水分数的增加呈现出明显的光谱变化,而化合物5c和化合物5f的光谱曲线保持不变,但强度变化明显。在固体状态下,所有衍生物都产生了强烈的、不依赖于激发的光致发光(PL),最大发射波长从460 nm (5b)到517 nm (5a)不等。这些发现证明了取代基在调节发光颜色和效率方面的关键作用。溶液和固态PL的比较进一步强调了聚集和分子堆积对发光行为的影响。总的来说,这些见解增强了对吡啶噻吩嘧啶类化合物的结构-性质关系的理解,并强调了它们潜在的光电应用。
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引用次数: 0
Charge compensation to enhance the performance of Mn4+-doped Ba3Al2F12 red phosphor and its applications in warm WLEDs and backlight LEDs 电荷补偿提高掺杂Mn4+的Ba3Al2F12红色荧光粉性能及其在暖光wled和背光led中的应用
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-07-01 Epub Date: 2026-01-29 DOI: 10.1016/j.jphotochem.2026.117063
Wenjing Han , Ying Jin , Xiaoyi Liu , Zhe Qiu , Ruimin Zhang , Shengda Liu , Jiayin Zhan , Guixia Liu , Jinxian Wang , Xiangting Dong
Mn4+-activated fluoride phosphors have been widely recognized as critical performance-compensating materials for white light-emitting diodes (WLEDs), as they enable the emission of red light with high visibility. The Ba3Al2F12: Mn4+ red phosphor synthesized in this work exhibited maximum emission intensity at 628 nm under 455 nm excitation, with an optimal Mn4+ doping concentration of 0.07. Upon introducing Zn2+ as a charge-compensation ion, the red emission intensity was enhanced by approximately 3.08 times. Furthermore, the luminescence intensity of this red phosphor remained at approximately 80% of its initial magnitude after being immersed in water for 6 h, which was about 20% higher compared to that of Ba3Al2F12: Mn4+. Additionally, the thermal stability of the phosphor was systematically evaluated. When the temperature reached 473 K, the phosphor retained 85.56% of its initial luminescent intensity measured at 298 K, demonstrating a substantially enhanced thermal stability. When this red phosphor was integrated with blue chips and commercially available yellow phosphors into a lighting device, it demonstrated outstanding performance, highlighting its promising potential application in white light LEDs and backlight display technologies.
Mn4+活化的氟化物荧光粉已被广泛认为是白光发光二极管(wled)的关键性能补偿材料,因为它们能够发射具有高可见度的红光。本文合成的Ba3Al2F12: Mn4+红色荧光粉在455 nm激发下,在628 nm处发射强度最大,Mn4+的最佳掺杂浓度为0.07。在引入Zn2+作为电荷补偿离子后,红色发射强度提高了约3.08倍。在水中浸泡6 h后,该红色荧光粉的发光强度保持在初始亮度的80%左右,比Ba3Al2F12: Mn4+提高了约20%。此外,系统地评价了荧光粉的热稳定性。当温度达到473 K时,荧光粉的发光强度保持在298 K时的85.56%,热稳定性大大提高。当这种红色荧光粉与蓝色芯片和市售的黄色荧光粉集成到照明器件中时,它表现出了出色的性能,突出了它在白光led和背光显示技术中的潜在应用前景。
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引用次数: 0
Reinforced photodegradation of tetracycline by a novel 1D/3D Bi4V2O11/Bi5O7I heterojunction: Multi-electric field tuning via S-scheme charge migration and oxygen vacancy 新型1D/3D Bi4V2O11/Bi5O7I异质结增强四环素的光降解:通过S-scheme电荷迁移和氧空位进行多电场调谐
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-06-01 Epub Date: 2026-01-26 DOI: 10.1016/j.jphotochem.2026.117059
Yurou Chen, Zhongquan Jiang, Fangyan Chen, Yanhua Song, Yubin Tang
Construction of S-scheme heterojunctions, defect engineering, and design of surface dimension are all efficient methods for improving the photocatalytic property of semiconductors. In this work, a novel 1D/3D Bi4V2O11/Bi5O7I heterojunction with a synergistic modulation of oxygen vacancies (OVs) and an S-scheme charge migration was constructed. The fabricated Bi4V2O11/Bi5O7I heterojunction was applied in the photodegradation of tetracycline (TC) under visible-light illumination. Bi4V2O11/Bi5O7I exhibits significantly reinforced photocatalytic performance relative to the pristine Bi4V2O11 and Bi5O7I. Among various Bi4V2O11/Bi5O7I composites with different mass ratios, the optimal composite 20BB with a Bi4V2O11 mass fraction of 20% exhibits the highest photocatalytic activity, achieving a TC degradation efficiency of 89%. The first-order kinetic constant (2.325 × 10−2 min−1) of 20BB is 6.3 and 3.8 times higher than those of Bi4V2O11 and Bi5O7I, respectively. The enhanced photocatalytic activity originates from three aspects. Firstly, the multi-electric field modulation of OVs and S-scheme charge transfer greatly accelerated the migration of photogenerated carriers. Secondly, S-scheme charge transfer mode exploited the electrons and holes with the strongest redox capability. Thirdly, OVs modification and unique 1D/3D hierarchical heterostructure improved visible-light absorption, and 1D/3D hierarchical heterostructure increased the active sites. Additionally, Bi4V2O11/Bi5O7I has good stability, showing no obvious change in TC removal efficiency or crystal structure after multiple cycles. The environmental factor exerts minor impacts to the activity of Bi4V2O11/Bi5O7I. H+, ·O2, and ·OH are the reactive species responsible for the photocatalysis process. This work offers an insight into designing high-performance composite photocatalysts by the aid of multi-field modulation strategy.
s型异质结的构建、缺陷工程和表面尺寸设计都是改善半导体光催化性能的有效方法。在这项工作中,构建了一种具有氧空位(OVs)协同调制和S-scheme电荷迁移的新型1D/3D Bi4V2O11/Bi5O7I异质结。制备的Bi4V2O11/Bi5O7I异质结应用于四环素(TC)在可见光下的光降解。与原始的Bi4V2O11和Bi5O7I相比,Bi4V2O11/Bi5O7I表现出明显增强的光催化性能。在不同质量比的Bi4V2O11/Bi5O7I复合材料中,Bi4V2O11质量分数为20%的最佳复合材料20BB具有最高的光催化活性,可达到89%的TC降解效率。20BB的一级动力学常数(2.325 × 10−2 min−1)分别是Bi4V2O11和Bi5O7I的6.3倍和3.8倍。光催化活性的增强源于三个方面。首先,OVs的多电场调制和S-scheme电荷转移极大地加速了光生载流子的迁移。其次,S-scheme电荷转移模式利用了氧化还原能力最强的电子和空穴。第三,OVs改性和独特的1D/3D分层异质结构提高了可见光吸收,1D/3D分层异质结构增加了活性位点。此外,Bi4V2O11/Bi5O7I具有良好的稳定性,多次循环后TC去除效率和晶体结构没有明显变化。环境因子对Bi4V2O11/Bi5O7I活性影响较小。H+,·O2−和·OH是负责光催化过程的反应物质。本研究为利用多场调制策略设计高性能复合光催化剂提供了新的思路。
{"title":"Reinforced photodegradation of tetracycline by a novel 1D/3D Bi4V2O11/Bi5O7I heterojunction: Multi-electric field tuning via S-scheme charge migration and oxygen vacancy","authors":"Yurou Chen,&nbsp;Zhongquan Jiang,&nbsp;Fangyan Chen,&nbsp;Yanhua Song,&nbsp;Yubin Tang","doi":"10.1016/j.jphotochem.2026.117059","DOIUrl":"10.1016/j.jphotochem.2026.117059","url":null,"abstract":"<div><div>Construction of S-scheme heterojunctions, defect engineering, and design of surface dimension are all efficient methods for improving the photocatalytic property of semiconductors. In this work, a novel 1D/3D Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub>/Bi<sub>5</sub>O<sub>7</sub>I heterojunction with a synergistic modulation of oxygen vacancies (OVs) and an S-scheme charge migration was constructed. The fabricated Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub>/Bi<sub>5</sub>O<sub>7</sub>I heterojunction was applied in the photodegradation of tetracycline (TC) under visible-light illumination. Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub>/Bi<sub>5</sub>O<sub>7</sub>I exhibits significantly reinforced photocatalytic performance relative to the pristine Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub> and Bi<sub>5</sub>O<sub>7</sub>I. Among various Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub>/Bi<sub>5</sub>O<sub>7</sub>I composites with different mass ratios, the optimal composite 20BB with a Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub> mass fraction of 20% exhibits the highest photocatalytic activity, achieving a TC degradation efficiency of 89%. The first-order kinetic constant (2.325 × 10<sup>−2</sup> min<sup>−1</sup>) of 20BB is 6.3 and 3.8 times higher than those of Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub> and Bi<sub>5</sub>O<sub>7</sub>I, respectively. The enhanced photocatalytic activity originates from three aspects. Firstly, the multi-electric field modulation of OVs and S-scheme charge transfer greatly accelerated the migration of photogenerated carriers. Secondly, S-scheme charge transfer mode exploited the electrons and holes with the strongest redox capability. Thirdly, OVs modification and unique 1D/3D hierarchical heterostructure improved visible-light absorption, and 1D/3D hierarchical heterostructure increased the active sites. Additionally<strong>,</strong> Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub>/Bi<sub>5</sub>O<sub>7</sub>I has good stability, showing no obvious change in TC removal efficiency or crystal structure after multiple cycles. The environmental factor exerts minor impacts to the activity of Bi<sub>4</sub>V<sub>2</sub>O<sub>11</sub>/Bi<sub>5</sub>O<sub>7</sub>I. H<sup>+</sup>, ·O<sub>2</sub><sup>−</sup>, and ·OH are the reactive species responsible for the photocatalysis process. This work offers an insight into designing high-performance composite photocatalysts by the aid of multi-field modulation strategy.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"475 ","pages":"Article 117059"},"PeriodicalIF":4.7,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146078218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
3-(Difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidines achieved by sequential formylation/difluorination reactions: Synthesis, optical properties, BSA bio-interactions, and molecular docking 顺序甲酰化/二氟化反应制备的3-(二氟甲基)-7-(三氟甲基)吡唑[1,5-a]嘧啶:合成、光学性质、BSA生物相互作用和分子对接
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-06-01 Epub Date: 2026-01-04 DOI: 10.1016/j.jphotochem.2026.117024
Juliane N. Araújo , Felipe S. Stefanello , Érica O.T. Machado , Fábio M. Luz , Fabiane Gritzenco , Pablo A. Nogara , Marcos A.P. Martins , Nilo Zanatta , Victor Deflon , Bernardo A. Iglesias , Helio G. Bonacorso
This paper describes the synthesis and optical properties of a novel series of six examples of 5-aryl(heteroaryl)-3-difluoromethyl-7-(trifluoromethyl)-2-methylpyrazolo[1,5-a]pyrimidines (5), which is obtained through a sequential synthetic process. Initially, a Vilsmeier-Haack formylation reaction functionalized the 3-position of 5-aryl(heteroaryl)-7-(trifluoromethyl)-2-methylpyrazolo[1,5-a]pyrimidines (3), giving the 3-formyl derivatives (4) at yields of 60–91 %. Subsequently, the difluorination of aldehydes (4) using diethylaminosulfur trifluoride (DAST) converted the CHO function into the CHF2 group, resulting in yields of 40–69 %. All new compounds 4 and 5 were fully characterized by 1H, 13C, and 19F NMR, SC-XRD, HRMS, and UV–Vis spectroscopy. Additionally, TD-DFT calculations supported and rationalized the observed photophysical properties of series 4 and 5. Lastly, BSA-binding experiments and molecular docking evaluations showed the best interaction with site III of albumin was observed when 5-aryl was 4-BrC6H4 (5d).
本文介绍了通过序贯合成方法合成的6个新型5-芳基(杂芳基)-3-二氟甲基-7-(三氟甲基)-2-甲基吡唑[1,5-a]嘧啶(5)的合成及其光学性质。最初,Vilsmeier-Haack甲酰化反应将5-芳基(杂芳基)-7-(三氟甲基)-2-甲基吡唑[1,5-a]嘧啶(3)的3位功能化,得到3-甲酰基衍生物(4),产率为60 - 91%。随后,使用二乙基氨基三氟化硫(DAST)对醛(4)进行二氟化反应,将CHO功能转化为CHF2基团,产率为40 - 69%。所有新化合物4和5都通过1H, 13C和19F NMR, SC-XRD, HRMS和UV-Vis光谱进行了充分的表征。此外,TD-DFT计算支持并合理化了系列4和系列5的观测光物理性质。最后,bsa结合实验和分子对接评价表明,当5-芳基为4-BrC6H4 (5d)时,与白蛋白III位点的相互作用最佳。
{"title":"3-(Difluoromethyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidines achieved by sequential formylation/difluorination reactions: Synthesis, optical properties, BSA bio-interactions, and molecular docking","authors":"Juliane N. Araújo ,&nbsp;Felipe S. Stefanello ,&nbsp;Érica O.T. Machado ,&nbsp;Fábio M. Luz ,&nbsp;Fabiane Gritzenco ,&nbsp;Pablo A. Nogara ,&nbsp;Marcos A.P. Martins ,&nbsp;Nilo Zanatta ,&nbsp;Victor Deflon ,&nbsp;Bernardo A. Iglesias ,&nbsp;Helio G. Bonacorso","doi":"10.1016/j.jphotochem.2026.117024","DOIUrl":"10.1016/j.jphotochem.2026.117024","url":null,"abstract":"<div><div>This paper describes the synthesis and optical properties of a novel series of six examples of 5-aryl(heteroaryl)-3-difluoromethyl-7-(trifluoromethyl)-2-methylpyrazolo[1,5-<em>a</em>]pyrimidines (<strong>5</strong>), which is obtained through a sequential synthetic process. Initially, a Vilsmeier-Haack formylation reaction functionalized the 3-position of 5-aryl(heteroaryl)-7-(trifluoromethyl)-2-methylpyrazolo[1,5-<em>a</em>]pyrimidines (<strong>3</strong>), giving the 3-formyl derivatives (<strong>4</strong>) at yields of 60–91 %. Subsequently, the difluorination of aldehydes (<strong>4</strong>) using diethylaminosulfur trifluoride (DAST) converted the CHO function into the CHF<sub>2</sub> group, resulting in yields of 40–69 %. All new compounds <strong>4</strong> and <strong>5</strong> were fully characterized by <sup>1</sup>H, <sup>13</sup>C, and <sup>19</sup>F NMR, SC-XRD, HRMS, and UV–Vis spectroscopy. Additionally, TD-DFT calculations supported and rationalized the observed photophysical properties of series <strong>4</strong> and <strong>5</strong>. Lastly, BSA-binding experiments and molecular docking evaluations showed the best interaction with site III of albumin was observed when 5-aryl was 4-BrC<sub>6</sub>H<sub>4</sub> (<strong>5d</strong>).</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"475 ","pages":"Article 117024"},"PeriodicalIF":4.7,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145941320","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
A fluorescent sensing system based on Fe-doped ZIF-8 for highly selective detection of glyphosate in cucumber and Sugarbeet 基于fe掺杂ZIF-8的高选择性检测黄瓜和甜菜中草甘膦的荧光传感系统
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-06-01 Epub Date: 2026-01-02 DOI: 10.1016/j.jphotochem.2026.117023
Xiaoqian Liu , Pute Yang , Shangyu Hou , Rong Yang , Qin Zhou , Xiwei Wang
The widespread application of glyphosate has led to severe threats to both ecosystems and human health. Conventional detection technologies, which typically depend on sophisticated instruments and involve complex operational procedures, are characterized by low response efficiency. Addressing this challenge necessitates the development of novel detection methods that are simple to operate, highly sensitive, and yield reliable results. In this work, an Fe-doped ZIF-8 composite material (Fe@ZIF-8) was synthesized using a room-temperature precipitation method. To investigate the feasibility of Fe@ZIF-8 for glyphosate sensing, its structural stability and detection mechanism were verified through characterization by FTIR, XRD, SEM and XPS. It was verified that a stable coordination compound is formed between the Fe3+ sites in the studied material and the phosphonic acid and carboxyl functional groups present in the glyphosate molecule by density function theory (DFT) calculations.Through methodological investigation, it can be concluded that a strong linear correlation between the fluorescence difference (ΔF) and the natural logarithm of glyphosate concentration in the range of 0.05–3 mg/L. The regression equation was determined to be ΔF = 50.22 + 134.84ln (x + 0.85), with a correlation coefficient (R2) of 0.99386. The detection limit was calculated to be 0.022 mg/L, confirming the high sensitivity of this approach. Given its excellent reproducibility, water stability, and simple preparation, Fe@ZIF-8 presents a new and viable strategy for the detection of glyphosate in practical applications.
草甘膦的广泛使用对生态系统和人类健康都造成了严重威胁。传统的检测技术通常依赖于精密的仪器,涉及复杂的操作程序,其特点是响应效率低。为了应对这一挑战,需要开发操作简单、灵敏度高、结果可靠的新型检测方法。本文采用室温沉淀法合成了一种掺铁的ZIF-8复合材料(Fe@ZIF-8)。为了考察Fe@ZIF-8传感草甘膦的可行性,通过FTIR、XRD、SEM和XPS等表征手段验证了其结构稳定性和检测机理。通过密度泛函理论(DFT)计算验证了材料中的Fe3+位点与草甘膦分子中的膦酸和羧基官能团之间形成了稳定的配位化合物。通过方法学研究,可以得出荧光差(ΔF)与草甘膦浓度的自然对数在0.05 ~ 3 mg/L范围内具有很强的线性相关性。回归方程为ΔF = 50.22 + 134.84ln (x + 0.85),相关系数(R2)为0.99386。方法的检出限为0.022 mg/L,具有较高的灵敏度。由于其优异的重现性、水稳定性和制备简单,Fe@ZIF-8在实际应用中为草甘膦的检测提供了一种新的可行策略。
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引用次数: 0
Integrated design of C2-Pyridyl-functionalized Polyaryl imidazole: Solvent/light/acid/mechanical force quadruple-responsive properties construction for intelligent anti-counterfeiting c2 -吡啶基功能化聚芳基咪唑的集成设计:溶剂/光/酸/机械力四响应性能结构,智能防伪
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-06-01 Epub Date: 2026-01-08 DOI: 10.1016/j.jphotochem.2026.117031
Shenggui Wen , Zaiwu Wang , Jinghe Weng , Xueming Li
A one-pot method has been employed to design and synthesize a series of C2-Pyridyl-Functionalized Polyaryl Imidazole derivatives (DIY-BiR). The solvatochromic behaviors of DIY-BiRwere demonstrated in solvents of varying polarity with distinct. DIY-BiR also exhibited acidochromism. Moreover, in systems with varying water content, the fluorescence emission spectra exhibited aggregation-caused quenching behavior and bathochromic (red) shifts. All six compounds delivered a photochromic response in chloroform as solvent demonstrating a specific recognition capability for chloroform. The DIY-BiH, DIY-BiMeO, and DIY-BiBr compounds exhibit reversible mechanochromic properties. UV absorption, fluorescence emission spectroscopy, single crystal X-ray diffraction, powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC) analyses and DFT calculation were used to conduct some rational analysis on the Solvent/Light/Acid/Mechanical force quadruple response demonstrated by DIY-BiR. The findings of this study could serve as the basis for applications such as ink-free information storage, acidic environment detection, and dynamic multi-level anti-counterfeiting, informing the multifunctional stimuli-responsive materials.
采用一锅法设计合成了一系列c2 -吡啶基功能化聚芳基咪唑衍生物(di - bir)。在不同极性的溶剂中证明了diy - bir2的溶剂致变色行为。DIY-BiR也表现出酸致变色。此外,在不同含水量的体系中,荧光发射光谱表现出聚集引起的猝灭行为和色(红)移。所有六种化合物在氯仿作为溶剂时均产生光致变色反应,表明对氯仿具有特定的识别能力。DIY-BiH、DIY-BiMeO和DIY-BiBr化合物表现出可逆的机械变色性质。利用紫外吸收、荧光发射光谱、单晶x射线衍射、粉末x射线衍射(PXRD)、差示扫描量热(DSC)分析和DFT计算对DIY-BiR所证实的溶剂/光/酸/机械力四重响应进行了合理的分析。本研究结果可为无墨信息存储、酸性环境检测、动态多层次防伪等应用提供基础,为多功能刺激响应材料提供参考。
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引用次数: 0
Co3O4/ZnFe2O4 p-n junction-decorated diatomite as magnetic photocatalyst for enhanced degradation of doxycycline hydrochloride Co3O4/ZnFe2O4 p-n结修饰硅藻土作为强化降解盐酸多西环素的磁性光催化剂
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-06-01 Epub Date: 2026-01-09 DOI: 10.1016/j.jphotochem.2026.117037
Qiong Wu, Huidong Zhang, Qiang Song, Fang Huang, Zhilin Wang, Dehong Cheng
In this paper, the p-n junction of Co3O4/ZnFe2O4 was immobilized onto the surface of porous mineral diatomite (CO/ZFO/Dt) via hydrothermal method, for the enhanced photodegradation of doxycycline hydrochloride (DOXH). CO/ZFO/Dt presents enhanced photodegradation efficiency, as well as excellent recyclability in six turns. Diatomite not only presented anti-agglomeration effect towards nanoparticles, but also enhanced DOXH adsorption due to its hierarchical porous structure. The water quality parameters including pH, initial DOXH concentration, inorganic anions (Cl, NO3, CO32−) and humic acid were examined. The DOXH photodegradation mechanism was proposed, and reaction pathways were deduced. The quenching results proved that ·O2 was the primarily radical for DOXH photodegradation. In conclusion, the ternary composite CO/ZFO/Dt provides a promising solution for wastewater purification.
本文采用水热法将Co3O4/ZnFe2O4的p-n结固定在多孔矿物硅藻土(CO/ZFO/Dt)表面,以增强盐酸多西环素(DOXH)的光降解。CO/ZFO/Dt具有较好的光降解效率和六圈可回收性。硅藻土不仅对纳米颗粒具有抗团聚作用,而且由于其层次化的多孔结构,增强了对DOXH的吸附。考察了pH、初始DOXH浓度、无机阴离子(Cl−、NO3−、CO32−)和腐殖酸等水质参数。提出了DOXH的光降解机理,并推导了反应途径。猝灭结果表明,·O2−是DOXH光降解的主要自由基。综上所述,CO/ZFO/Dt三元复合材料是一种很有前途的污水净化解决方案。
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引用次数: 0
A-site doping modulates Mn2+ energy level splitting for green luminescence in Cs3MnBr5 perovskites under blue excitation and stacking solar cell application a位掺杂调节Cs3MnBr5钙钛矿中Mn2+在蓝色激发和堆叠太阳能电池应用下的绿色发光能级分裂
IF 4.7 3区 化学 Q2 CHEMISTRY, PHYSICAL Pub Date : 2026-06-01 Epub Date: 2026-01-13 DOI: 10.1016/j.jphotochem.2026.117048
Ru-Ping Wang , Xiao-Song Zhang , Xiu-Rong Yuan , Xiao-Kai Gong , Hai-Bo Ma , Bao-Zeng Zhou , Li-Na Kong , Jian-Ping Xu , Lan Li
Due to their high carrier mobility, tunable bandgaps, narrow emission linewidths and solution-processability, metal halide perovskites demonstrate exceptional promise in photovoltaics, optoelectronics and photodetection. But the toxicity of lead has hindered its practical applications significantly. A series of lead-free perovskites materials have received great attention from researchers, there remains substantial scope for advancing research into the narrowband tunability of such lead-free perovskite materials compared to CsPbBr3. Bromo‑manganese cesium perovskites can achieve red and green luminescence, but there are still unsatisfactory luminescence efficiency, poor stability, limited green light tunability, and the mechanism by which alkali metal ion doping affects the regulation of energy level splitting by the manganese crystal field remains unclear. This study prepares Cs3MnBr5 via thermal injection. A-site doping (partially substituting Cs with Na, K ions) preserves its crystal structure. Doping with Na+ and K+ enhances the luminescence intensity of the material and enables effective spectral modulation, while also providing insights into the underlying mechanism. Specifically, modifications to the lattice structure tune the electronic properties, induce splitting of the Mn2+ energy levels, and increase the splitting energy of the 3d orbitals. The energy required for the electronic transition from the 4T1(G) state to the (Wang et al., 20246)A1(S) energy level increases, leading to the occurrence of a blue shift and achieving the spectral tunability within the green light range. Silicon solar cells exhibit enhanced power conversion efficiency (PCE) when undoped Cs3MnBr5 and Na/K-doped Cs3MnBr5 are employed as the down-conversion layer. Thus, this material exhibits broad application prospects in lighting, display technology, optoelectronic devices, biomedical.
由于其高载流子迁移率、可调带隙、窄发射线宽和溶液可加工性,金属卤化物钙钛矿在光伏、光电子和光探测方面表现出非凡的前景。但铅的毒性极大地阻碍了其实际应用。一系列无铅钙钛矿材料受到了研究人员的高度关注,与CsPbBr3相比,这些无铅钙钛矿材料的窄带可调性研究仍有很大的推进空间。溴锰铯钙钛矿可以实现红光和绿光发光,但发光效率不理想,稳定性差,绿光可调性有限,碱金属离子掺杂影响锰晶体场对能级分裂调节的机理尚不清楚。本研究采用热注入法制备Cs3MnBr5。a位掺杂(用Na、K离子部分取代Cs)保留了其晶体结构。Na+和K+的掺杂增强了材料的发光强度,实现了有效的光谱调制,同时也提供了对潜在机制的见解。具体来说,晶格结构的改变调整了Mn2+的电子性质,诱导了Mn2+能级的分裂,并增加了三维轨道的分裂能。电子从4T1(G)态跃迁到(Wang et al., 20246)A1(S)能级所需的能量增加,导致蓝移的发生,实现了光谱在绿光范围内的可调性。采用未掺杂的Cs3MnBr5和Na/ k掺杂的Cs3MnBr5作为下转换层时,硅太阳能电池的功率转换效率(PCE)有所提高。因此,该材料在照明、显示技术、光电器件、生物医学等方面具有广阔的应用前景。
{"title":"A-site doping modulates Mn2+ energy level splitting for green luminescence in Cs3MnBr5 perovskites under blue excitation and stacking solar cell application","authors":"Ru-Ping Wang ,&nbsp;Xiao-Song Zhang ,&nbsp;Xiu-Rong Yuan ,&nbsp;Xiao-Kai Gong ,&nbsp;Hai-Bo Ma ,&nbsp;Bao-Zeng Zhou ,&nbsp;Li-Na Kong ,&nbsp;Jian-Ping Xu ,&nbsp;Lan Li","doi":"10.1016/j.jphotochem.2026.117048","DOIUrl":"10.1016/j.jphotochem.2026.117048","url":null,"abstract":"<div><div>Due to their high carrier mobility, tunable bandgaps, narrow emission linewidths and solution-processability, metal halide perovskites demonstrate exceptional promise in photovoltaics, optoelectronics and photodetection. But the toxicity of lead has hindered its practical applications significantly. A series of lead-free perovskites materials have received great attention from researchers, there remains substantial scope for advancing research into the narrowband tunability of such lead-free perovskite materials compared to CsPbBr<sub>3</sub>. Bromo‑manganese cesium perovskites can achieve red and green luminescence, but there are still unsatisfactory luminescence efficiency, poor stability, limited green light tunability, and the mechanism by which alkali metal ion doping affects the regulation of energy level splitting by the manganese crystal field remains unclear. This study prepares Cs<sub>3</sub>MnBr<sub>5</sub> via thermal injection. A-site doping (partially substituting Cs with Na, K ions) preserves its crystal structure. Doping with Na<sup>+</sup> and K<sup>+</sup> enhances the luminescence intensity of the material and enables effective spectral modulation, while also providing insights into the underlying mechanism. Specifically, modifications to the lattice structure tune the electronic properties, induce splitting of the Mn<sup>2+</sup> energy levels, and increase the splitting energy of the 3d orbitals. The energy required for the electronic transition from the <sup>4</sup>T<sub>1</sub>(G) state to the (Wang et al., 2024<sup>6)</sup>A<sub>1</sub>(S) energy level increases, leading to the occurrence of a blue shift and achieving the spectral tunability within the green light range. Silicon solar cells exhibit enhanced power conversion efficiency (PCE) when undoped Cs<sub>3</sub>MnBr<sub>5</sub> and Na/K-doped Cs<sub>3</sub>MnBr<sub>5</sub> are employed as the down-conversion layer. Thus, this material exhibits broad application prospects in lighting, display technology, optoelectronic devices, biomedical.</div></div>","PeriodicalId":16782,"journal":{"name":"Journal of Photochemistry and Photobiology A-chemistry","volume":"475 ","pages":"Article 117048"},"PeriodicalIF":4.7,"publicationDate":"2026-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145979857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Journal of Photochemistry and Photobiology A-chemistry
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