Chemical Physics Impact最新文献_第6页

Nanoparticles in organic condensation reactions: A review 纳米颗粒在有机缩合反应中的研究进展

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-23 DOI: 10.1016/j.chphi.2025.100932

Divya L. Chauhan , Shikhil S. Wanjari , Manish M Katiya

Nanoparticles have indeed gained significant attention across various fields due to their unique properties at the nanoscale. One area where nanoparticles shine is in catalyzing condensation reactions, which are essential processes in organic chemistry. The review paper mentioned delves into this topic, offering an in-depth prime on of how nanoparticles are applied in organic condensation reactions. These reactions involve the combining of two or more molecules to form a larger molecule while releasing a smaller molecule as a byproduct, like water. Nanoparticles exhibit exceptional catalytic properties in these reactions. They are exceptionally efficient, cost-effective, and speed up the reaction process significantly. In comparison to other catalysts, nanoparticles demonstrate remarkable effectiveness, leading to high yields of the desired products and considerably shorter reaction times.

An important aspect of using nanoparticles as catalysts is their positive impact on the environment. The application of nano-catalysts aligns well with environmental concerns. Their use often reduces waste, energy consumption, and the need for harmful chemicals. This makes the entire synthetic process more sustainable and environmentally friendly.

In summary, the review paper provides a comprehensive overview of how nanoparticles are harnessed to catalyze organic condensation reactions. The advantages include their superior catalytic performance, leading to high yields and quick reactions. Additionally, the environmentally conscious aspects of using nanoparticle catalysts make the synthetic protocols not only effective but also environmentally appealing. This represents a promising advancement in the field of catalysis and organic synthesis.

纳米粒子由于其在纳米尺度上的独特性质，在各个领域都受到了极大的关注。纳米粒子在催化缩合反应方面发挥了重要作用，这是有机化学中必不可少的过程。所提到的评论论文深入研究了这个主题，提供了纳米粒子如何应用于有机缩合反应的深入基础。这些反应包括两个或两个以上的分子结合形成一个大分子，同时释放一个小分子作为副产品，比如水。纳米颗粒在这些反应中表现出特殊的催化性能。它们非常高效，具有成本效益，并显著加快了反应过程。与其他催化剂相比，纳米颗粒表现出显著的有效性，导致所需产品的高收率和相当短的反应时间。使用纳米颗粒作为催化剂的一个重要方面是它们对环境的积极影响。纳米催化剂的应用与环境问题是一致的。它们的使用经常减少浪费、能源消耗和对有害化学物质的需求。这使得整个合成过程更加可持续和环保。总之，综述论文提供了一个全面的概述，如何利用纳米粒子催化有机缩合反应。其优点是催化性能好，产率高，反应快。此外，使用纳米颗粒催化剂的环保意识方面使得合成方案不仅有效而且具有环境吸引力。这代表了催化和有机合成领域的一个有希望的进展。

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引用次数: 0

Blockage of action potential-like spiking in D2O-suspended proteinoid microspheres d20悬浮类蛋白微球中动作电位样尖峰的阻断

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-14 DOI: 10.1016/j.chphi.2025.100922

Panagiotis Mougkogiannis, Andrew Adamatzky

This study investigates the effects of heavy water (D

_{2}

O) on action potential-like electrical activity in proteinoid microspheres. We demonstrate that D

_{2}

O completely suppresses spontaneous electrical spiking, contrasting with the robust spiking patterns observed in deionized water (mean amplitude 5.39–9.81 mV, period 2489–2826 s). Electrochemical impedance spectroscopy shows that charge transport differs between the two environments: deionized water has charge transfer behavior (

Z_{m a x}^{'} \approx 8

k

Ω

), while D₂O exhibits diffusion-dominated responses (

Z_{m a x}^{'} \approx 120

k

Ω

). Cyclic voltammetry measurements show different behaviors for D₂O and H₂O. D₂O has stable current responses up to 900 mV/s. Then, at 1000 mV/s, there is a sharp rise (I_a =

22.71 μ A

, I_c =

- 22.19 μ A

). H₂O, on the other hand, shows gradual current increases as the scan rate rises. Statistical analysis shows significant differences (

p < 0.0001

) in membrane potential dynamics between the two conditions, with D

_{2}

O showing reduced variability (

σ_{D_{2} O} = 1.70 - 15.08

mV vs

σ_{D I} = 12.01 - 22.40

mV). Using an R(CW)RO topology for equivalent circuit modeling shows enhanced diffusion limits in D

_{2}

O. This suggests changes in charge transport mechanisms. The model has a

χ^{2}

of 0.0736. These findings show how cellular bioelectricity works. They highlight the important role of proton dynamics in creating the basic membrane potential.

本研究探讨了重水（D2O）对类蛋白微球动作电位样电活动的影响。我们发现，与去离子水（平均振幅5.39-9.81 mV，周期2489-2826 s）中观察到的强峰模式相比，D2O完全抑制了自发电峰。电化学阻抗谱表明，两种环境下的电荷输运不同：去离子水具有电荷转移行为（Zmax′≈8 kΩ），而D2O具有扩散主导响应（Zmax′≈120 kΩ）。循环伏安法测定表明，D2O和H2O具有不同的行为。D2O具有高达900 mV/s的稳定电流响应。然后，在1000 mV/s时，有一个急剧上升（Ia = 22.71μA, Ic = - 22.19μA）。另一方面，随着扫描速率的升高，H2O的电流逐渐增大。统计分析表明，两种条件下膜电位动态差异显著（p<0.0001），其中D2O的变化幅度较小（σD2O=1.70 ~ 15.08 mV, σDI=12.01 ~ 22.40 mV）。使用R(CW)RO拓扑进行等效电路建模显示了D2O中增强的扩散极限。这表明电荷传递机制发生了变化。模型的χ2为0.0736。这些发现显示了细胞生物电是如何工作的。他们强调了质子动力学在产生基本膜电位中的重要作用。

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引用次数: 0

Design, synthesis and in Silico evaluation of novel thiazol-4(5H)-one-appended isatin–triazole hybrids with protective effects against inflammation, oxidative stress, and lymphocyte infiltration in a type 1 diabetic rat model 新型噻唑-4(5H)-单附加伊沙汀-三唑复合物的设计、合成和硅评价对1型糖尿病大鼠模型的炎症、氧化应激和淋巴细胞浸润具有保护作用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-14 DOI: 10.1016/j.chphi.2025.100930

Walaa I. El-Sofany , Amani Toumi , Salman Latif , Ismail Daoud , Mourad Jridi , Asmaa F. Kassem , Kaseb D. Alanazi , Munirah S.O. Alhar , Abdalla Abdelwahab , Violeta Jevtovic , Sarra Boudriga

Pancreatic inflammation plays a critical role in the development and progression of type 1 diabetes (T1D). In this study, a series of novel 1,2,3-triazole-linked isatin-thiazol-4(5H)-one hybrids were rationally designed and synthesized via a copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) reaction, affording the target compounds in good to excellent yields. The compounds were structurally characterized using 1D and 2D NMR spectroscopy. Their anti-inflammatory potential was evaluated both in vitro and in vivo by assessing their inhibitory effects on key enzymes involved in pancreatic inflammation, namely phospholipase A2 (PLA2), myeloperoxidase (MPO), and elastase (ELA). Triazoles 8h and 8i showed the most potent activities. Compound 8h exhibited IC₅₀ values of 19.3, 7.9, and 18.2 µg/mL, respectively, against PLA2, MPO, and ELA, outperforming the reference drug indomethacin. In alloxan-induced diabetic rats, oral administration of 8i (25 mg/kg) reduced pancreatic PLA2, MPO, and ELA activities by 54 %, 62 %, and 56 %, respectively. Analog 8h also significantly decreased oxidative stress markers (H₂O₂ and TBARS) by 62 % and 58 % and improved glycemic control, lowering fasting blood glucose and HbA1c by 54 % and 25 %. Histological analysis confirmed protection of pancreatic tissue, with reduced lymphocyte infiltration and preserved β-cell architecture. Molecular docking studies revealed strong binding affinities of 8h and 8i to PLA2, MPO, and porcine pancreatic elastase, with better binding energies than indomethacin. In silico ADME-Tox predictions supported their drug-likeness and oral bioavailability. These findings highlight 8h and 8i as promising candidates for managing pancreatic inflammation and oxidative stress associated with T1D.

胰腺炎症在1型糖尿病（T1D）的发生发展中起着至关重要的作用。本研究通过铜(I)催化叠氮-炔环加成（CuAAC）反应，合理设计并合成了一系列新型1,2,3-三唑-异丁-噻唑-4(5H)- 1杂化物，得到了收率较高的目标化合物。利用一维和二维核磁共振光谱对化合物进行了结构表征。通过评估其对参与胰腺炎症的关键酶，即磷脂酶A2 （PLA2）、髓过氧化物酶（MPO）和弹性酶（ELA）的抑制作用，评估其体外和体内的抗炎潜力。三唑8和8i表现出最强的活性。化合物8h对PLA2、MPO和ELA的IC₅0值分别为19.3、7.9和18.2µg/mL，优于对照药物吲哚美辛。在四氧嘧啶诱导的糖尿病大鼠中，口服8i （25 mg/kg）可使胰腺PLA2、MPO和ELA活性分别降低54%、62%和56%。模拟物8h也显著降低氧化应激标志物（h2o2和TBARS） 62%和58%，改善血糖控制，降低空腹血糖和HbA1c 54%和25%。组织学分析证实了胰腺组织的保护作用，淋巴细胞浸润减少，β细胞结构保留。分子对接研究表明，8h和8i与PLA2、MPO和猪胰腺弹性酶具有较强的结合亲和力，结合能优于吲哚美辛。计算机ADME-Tox预测支持它们的药物相似性和口服生物利用度。这些发现强调了8h和8i作为治疗胰脏炎症和与T1D相关的氧化应激的有希望的候选者。

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引用次数: 0

Curcumin loaded biocompatible polymer embedded silver nanoparticles: A photophysical study on new photosensitizer composite 姜黄素载生物相容性聚合物包埋纳米银：新型光敏剂复合材料的光物理研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-08 DOI: 10.1016/j.chphi.2025.100929

Lakshmi Thambi , Saranya Cheriyathennatt , Susithra Selvam , Elango Kandasamy

Drug delivery is a process that involves effective therapeutic delivery of drugs that we usually use in medical treatments like Photodynamic therapy (PDT) as adopted for cancer treatment. Polyphenyl curcumin (CUR) is one of the major ingredients of rhizome of turmeric. CUR is a photosensitizer molecule whose photosensitizing properties can be enhanced by associating it with pharmaceutical excipients like Polyvinyl pyrrolidone (PVP) and Polyethylene glycol (PEG). Nanoparticles have been widely used in various fields of research due to their unique properties. Silver nanoparticles (AgNPs) are found to have anti-proliferative properties that may increase the ease of drug delivery at the site of physiological action when associated with the drug molecule. The association of CUR with AgNP can be probable photosensitizer system, which can be used in PDT and PDD. In the current work, the fluorescence property of CUR was used to evaluate the AgNP-embedded CUR. The effect of PVP and PEG on AgNP–CUR was analyzed through photophysical studies. The results showed that there is an effective the solubilization and bioavailability of CUR is improvised by using PVP and PEG as well as in mixed polymer system. The observed fluorescence quenching in the presence of AgNPs indicates a strong interaction between CUR consequently reduces the CUR fluorescence. Dynamic light scattering (DLS) analysis revealed that the Z-average of AgNPs was 39.12 nm, which increased to 49.50 nm upon CUR addition. Zeta potential measurements showed a reduction from -32.38 mV (AgNPs) to -23.10 mV (CUR-AgNPs), indicating strong CUR–AgNP interaction.

药物输送是一个涉及药物有效治疗的过程，我们通常在医学治疗中使用，如用于癌症治疗的光动力疗法（PDT）。多苯姜黄素（Polyphenyl curcumin， CUR）是姜黄根茎的主要成分之一。CUR是一种光敏剂分子，其光敏性可以通过与聚乙烯醇吡咯烷酮（PVP）和聚乙二醇（PEG）等药用赋形剂结合而增强。纳米粒子由于其独特的性质，已广泛应用于各个研究领域。银纳米颗粒（AgNPs）被发现具有抗增殖特性，当与药物分子结合时，可能会增加药物在生理作用部位传递的便利性。CUR与AgNP的结合可能是光敏剂体系，可用于PDT和PDD。本研究通过对agnp包埋的CUR的荧光特性进行评价，通过光物理研究分析PVP和PEG对AgNP-CUR的影响。结果表明，PVP和PEG以及混合聚合物体系均能有效提高CUR的增溶性和生物利用度。在AgNPs存在下观察到的荧光猝灭表明，CUR之间存在强相互作用，从而降低了CUR的荧光。动态光散射（DLS）分析表明，AgNPs的z -平均值为39.12 nm，加入CUR后增加到49.50 nm。Zeta电位测量显示从-32.38 mV （AgNPs）降至-23.10 mV (CUR-AgNPs)，表明curp - agnp相互作用强。

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引用次数: 0

Green synthesis of ZnO/CuTiO2/PVDF nanocomposite using Solanum nigrum extract: photocatalytic and biological applications 利用龙葵提取物绿色合成ZnO/CuTiO2/PVDF纳米复合材料：光催化和生物应用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-07 DOI: 10.1016/j.chphi.2025.100928

Saravanabava J , Neelima S , Pradeep Kumar M , Lavanya Mandapati , Jayaraman Kamalakkannan , Shanmugam Vippamakula , Vignesh. R , Geetha Birudala , Vinod Kumar Nelson , Punna Rao Suryadevara , Selvankumar Thangaswamy

A ZnO/CuTiO₂/PVDF nanocomposite was synthesized via green synthesis using plant extract Solanum nigrum and co-precipitation. This novel material overcomes the inherent hydrophobicity of PVDF (polyvinylidene fluoride) by incorporating ZnO/CuTiO₂ nanoparticles as resistive transduction layers, thereby facilitating its optical and photocatalytic activity. The ZnOCuTiO₂/PVDF nanocomposite were characterized by SEM, TEM, EDX, PL and UV-DRS. According to the TEM and EDAX results spherical morphology and elemental composition of the ZnO/CuTiO₂/PVDF nanocomposite were confirmed. The band gap of the ZnOCuTiO₂/PVDF nanocomposite was determined to be 2.3 eV, which was comparatively lower than pure ZnO (3.2 eV) band gap. The photocatalytic activity of the samples is analyzed using degradation of Trypan Blue (TB) under sun light irradiation. Among the samples, ZnO/CuTiO₂/PVDF nanocomposite exhibited 95 % degradation efficiency with 45 min over 61 % degradation efficiency of ZnO. Owing to low bandgap and lower charge-carrier recombination of composite the degradation efficiency was higher than ZnO. Additionally, the reused for up to multiple cycle after a negligible reduction in activity making it an important resource for industrial applications. Finally, the antibacterial activity of the samples is studied by disc diffusion method against E.Coli and S. aureus bacteria. Thus, ZnO/CuTiO₂/PVDF nanocomposite with improved photocatalytic and antibacterial activity.

以植物提取物龙葵为原料，通过绿色合成和共沉淀法合成了ZnO/CuTiO2/PVDF纳米复合材料。这种新型材料通过加入ZnO/CuTiO2纳米粒子作为电阻转导层，克服了PVDF（聚偏氟乙烯）固有的疏水性，从而提高了其光学和光催化活性。采用SEM、TEM、EDX、PL和UV-DRS对ZnOCuTiO2/PVDF纳米复合材料进行了表征。通过TEM和EDAX分析，确定了ZnO/CuTiO2/PVDF纳米复合材料的球形形貌和元素组成。ZnOCuTiO2/PVDF纳米复合材料的带隙为2.3 eV，比纯ZnO的带隙（3.2 eV）要低。利用太阳光照下台盼蓝（TB）的降解分析了样品的光催化活性。其中，ZnO/CuTiO2/PVDF纳米复合材料在45 min内的降解效率为95%，而ZnO的降解效率为61%。由于复合材料的带隙小，载流子复合率低，降解效率高于ZnO。此外，在活动减少后可重复使用多个周期，使其成为工业应用的重要资源。最后，采用圆盘扩散法研究样品对大肠杆菌和金黄色葡萄球菌的抑菌活性。因此，ZnO/CuTiO2/PVDF纳米复合材料具有更好的光催化和抗菌活性。

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引用次数: 0

First principles investigation of bandgap modulation and light matter interaction in cubic X₂ScInI₆ halide double perovskites for emerging energy applications 立方X₂scii卤化物双钙钛矿中带隙调制和光物质相互作用的第一性原理研究，用于新兴能源应用

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-05 DOI: 10.1016/j.chphi.2025.100920

Muhammad Yar Khan , Muhammad Awais Jehangir , It Ee Lee , Qamar Wali , Tariq Usman , Li Xiaojie , Abdullah Al Souwaileh

Double perovskites as promising substitutes to address energy deficiencies, potentially serving as sustainable materials for energy production. The ongoing investigations into these compounds are essential for the advancement of optoelectronic devices. In this work, we conducted an inclusive examination of the properties of X₂ScInI₆ (A = K, Rb) double perovskite halides utilizing DFT calculations with the all-electron FP-LAPW+lo technique, particularly focusing on replenish able energy sensors. Our findings demonstrate that the energy of formation and Goldsmith's tolerance factor calculations suggest that these halides retain structural and thermodynamic stability in the cubic phase. The stability was further validated by Phonon Dispersion Spectra through the linear response method using the Material Studio code. An evaluation of the elastic properties indicated that the Pugh’s (B/G) and Poisson ratios suggest a ductile nature. We also computed band-gaps in cooperation with TB-mBJ, along with and without spin-orbit coupling (SOC). The bandgap metrics for K₂ScInI₆ (E_g = 1.965 eV and 1.911 eV) and Rb₂ScInI₆ (E_g = 1.993 eV and 1.940 eV) were derived using Trans and Blaha modified Becke-Johnson (TB-mBJ & TB-mBJ+SOC) potentials. Additionally, we investigated the optical properties of these halides, focusing on their complex dielectric functions. Our results suggest that these X₂ScInI₆ (X = K, Rb) halides DPs can be effectively utilized in optoelectronic equipment due to their capacity to absorb light in the UV spectrum. We anticipate that our findings will aid future experimental studies on X₂ScInI₆ (X = K, Rb) for energy-efficient applications.

双钙钛矿作为解决能源短缺的有前途的替代品，有可能成为能源生产的可持续材料。对这些化合物的持续研究对光电器件的发展至关重要。在这项工作中，我们利用全电子FP-LAPW+lo技术的DFT计算，对X2ScInI6 （A = K, Rb）双钙钛矿卤化物的性质进行了全面的检查，特别关注可补充能量传感器。我们的研究结果表明，地层能量和Goldsmith的容差系数计算表明，这些卤化物在立方相中保持了结构和热力学稳定性。利用Material Studio代码通过线性响应方法进一步验证了声子色散谱的稳定性。弹性性能的评估表明，皮尤（B/G）和泊松比表明延展性。我们还与TB-mBJ合作计算了带隙，以及有无自旋轨道耦合（SOC）。利用Trans和Blaha修正的Becke-Johnson (TB-mBJ &；TB-mBJ + SOC)的潜力。此外，我们研究了这些卤化物的光学性质，重点研究了它们的复杂介电函数。我们的研究结果表明，由于这些X2ScInI6 （X = K, Rb）卤化物具有吸收紫外光谱中的光的能力，因此可以有效地用于光电子设备。我们预计我们的发现将有助于未来对x2sciini6 （X = K, Rb）进行节能应用的实验研究。

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引用次数: 0

Parametric study and optimisation of supercritical extraction of Chlorella Vulgaris microalgae using Response surface methodology 响应面法对小球藻超临界提取工艺的参数研究及优化

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-05 DOI: 10.1016/j.chphi.2025.100923

Milap G. Nayak , Reena D. Gamit

Microalgae Chlorella vulgaris is one of the potential feedstocks for fuel generation due to its high lipid content, rapid growth, easier cultivation and adaptability to the environment. In this work, Chlorella vulgaris microalgae were selected as the feedstock for the extraction of oil using supercritical CO_2. The effects of temperature, pressure, and extraction time on oil yield were investigated in parametric research. Extracted oil yield over time was further analyzed by the full Sovová mass transfer model, describing both the constant extraction rate (CER) and falling extraction rate (FER) periods effectively. Sovová model with high R² and low residual error showed a close agreement between predicted and observed values of oil extraction yield. Process parameters were fine-tuned using Central Composite Design (CCD) and Response Surface Methodology (RSM). High R² and R²_adj values confirmed the effectiveness of a quadratic model in describing the effects of both single and interaction variables. Analysis of variance (ANOVA) study revealed that temperature, the interactive effect between temperature and time, and pressure and time have a significant effect on extraction yield due to their lower p-value. ANOVA validated the accuracy of the model due to its lower coefficient of variation. A close agreement in predicted yield of 42.85 wt% and an actual yield of 41.94 wt% was observed at optimized conditions of 32.6 °C, 25.4 MPa, and 130.2 min. Other fatty acids, including 23.73 % linoleic acid and 55.8 % oleic acid, were detected by HPLC analysis. The oil is found to be suitable for the production of biodiesel due to its high iodine and saponification values, along with low acid values. Chlorella vulgaris has the potential to be a feasible and scalable feedstock for renewable energy applications. Also, extraction involving SCCO₂ and its optimisation involving the RSM method showed an effective and statistically sound method for algal oil extraction.

普通小球藻具有脂质含量高、生长快、易于栽培和对环境适应性强等优点，是潜在的燃料生产原料之一。以普通小球藻为原料，进行超临界CO2萃取油的实验研究。在参数化研究中考察了温度、压力和萃取时间对油收率的影响。通过完整的sovov传质模型进一步分析了采出油随时间的变化，有效地描述了恒定萃取速率（CER）和下降萃取速率（FER）周期。具有高R2和低残差的sovov模型表明，采油产量预测值与实测值吻合较好。采用中心复合设计（CCD）和响应面法（RSM）对工艺参数进行了微调。高R2和R2adj值证实了二次模型在描述单一变量和相互作用变量的影响方面的有效性。方差分析表明，温度、温度与时间的交互作用、压力与时间的p值较低，对提取率有显著影响。方差分析由于其较低的变异系数验证了模型的准确性。在32.6°C、25.4 MPa、130.2 min的优化条件下，预测产率为42.85 wt%，实际产率为41.94 wt%，结果吻合较好。HPLC分析还检测到其他脂肪酸，包括23.73%亚油酸和55.8%油酸。由于其高碘和皂化值以及低酸值，发现该油适合生产生物柴油。普通小球藻有潜力成为可再生能源应用的可行和可扩展的原料。此外，SCCO2提取及其RSM方法的优化显示了一种有效且统计上合理的藻油提取方法。

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引用次数: 0

Polar protic and aprotic solvents induced nonlinear optical and optical limiting properties of Xanthene dye: A DFT Study 极性质子和非质子溶剂诱导的杂蒽染料非线性光学和光学限制性质的DFT研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-05 DOI: 10.1016/j.chphi.2025.100927

Natarajan Arumugam , Abdulrahman I. Almansour , Rohith Ramasamy , Rajadurai Vijay Solomon , A.G. Bharathi Dileepan , Madhappan Santhamoorthy , S. Jeyaram

Rose Bengal (RB), a xanthene dye, exhibits exceptional nonlinear optical (NLO) properties in both polar protic and aprotic solvents, including ethanol, methanol, 1-propanol, and acetone. The results indicate that the RB dye displayed both saturable and reverse saturable absorption characteristics due to negative and positive absorption, respectively. The third-order NLO susceptibility (χ³) of the RB dye is found to be the order of 10⁻⁶ esu. Additionally, the dye shows a notable thermo-optic coefficient of 10⁻⁵ K⁻¹ across various solvents. The RB dye exhibited an exceptionally low optical limiting threshold of 1.98 × 10² W/cm² in acetone when employed energy-spread optical limiters. We performed a multilinear regression analysis to investigate the solute-solvent interactions, revealing that the polarizability of the solvents significantly influenced the NLO properties, followed by other spectral features of the solvent. The NLO properties of RB dye were further explored using Density Functional Theory (DFT) calculations at the B3LYP/lanl2dz level of theory. Key NLO parameters, including linear polarizability (α), first-order hyperpolarizability (β), and second-order hyperpolarizability (γ), were evaluated in various solvent environments. The computational results highlight a clear solvent effect on the enhancement of NLO responses. These theoretical predictions are supported by experimental observations, confirming the solvent-dependent modulation of the dye’s NLO behavior.

Rose Bengal （RB）是一种杂蒽染料，在极性质子和非质子溶剂（包括乙醇、甲醇、1-丙醇和丙酮）中均表现出优异的非线性光学（NLO）性能。结果表明，RB染料表现出饱和吸收和反饱和吸收特性，分别为负吸收和正吸收。发现RB染料的三级NLO敏感性（χ3）为10⁻26 esu。此外，染料在各种溶剂中表现出10 - 5 K -⁻¹的热光学系数。当采用能量扩散光限制器时，RB染料在丙酮中表现出非常低的光限制阈值，为1.98 × 10²W/cm²。我们进行了多元线性回归分析来研究溶质-溶剂的相互作用，发现溶剂的极化率显著影响NLO的性质，其次是溶剂的其他光谱特征。利用密度泛函理论（DFT）在B3LYP/lanl2dz理论水平上进一步探讨了RB染料的NLO性能。主要NLO参数包括线性极化率（α）、一阶超极化率（β）和二阶超极化率（γ），在不同溶剂环境下进行了评价。计算结果表明溶剂对NLO反应有明显的增强作用。这些理论预测得到了实验观察的支持，证实了染料NLO行为的溶剂依赖性调制。

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引用次数: 0

Ultrasonic-driven synthesis of Cu-chlorophyllin-stabilized silver nanoparticles for high-efficiency antimicrobial surgical suture coatings 超声驱动合成cu -叶绿素稳定纳米银用于高效抗菌外科缝合涂层

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-08-02 DOI: 10.1016/j.chphi.2025.100925

Saran Sombutjiraporn , Arjnarong Mathaweesansurn , Rathawat Daengngern , Ekarat Detsri

A novel Cu-chlorophyllin-stabilized silver nanoparticle (Ag⁰_NPs-Chl_Cu) with potent antimicrobial properties was synthesized for the first time using an ultrasonically driven chemical reduction approach. In this approach, Cu-chlorophyllin (Chl_Cu) acts as a stabilizing ligand, while sodium borohydride functions as the chemical reductant. The formation mechanism of Ag⁰-NPs_CHL was elucidated, revealing that ultrasonic irradiation facilitates the in situ reduction of Ag (I) and its subsequent incorporation into the Chl_Cu complex. Four pyrrole rings coordinate with Ag⁰_NPs through four nitrogen atoms, which serve as adsorption sites for the anchorage of Ag⁰-NPs_CHL. Characterization by XPS revealed the presence of Ag-N bonding involving pyrrole units on the FCC structure of Ag⁰_NPs. Ag⁰_NPs-Chl_Cu demonstrated a zeta potential of (-) 35.57±3.54 mV with a spherical shape and an average size of 6.72±1.72 nm, resulting in a stable colloidal dispersion with a monodispersed index. The synthesized Ag⁰-NPs_CHL nanocomposites were subsequently deposited onto polyamide surgical sutures via an electrostatic Layer-by-Layer (LbL) self-assembly technique. The coated sutures exhibited >99.9 % antibacterial efficiency against E. coli (ATCC25922), S. aureus (ATCC25923), and A. baumanii (ATCC19606). While nanoparticle accumulation was observed in human primary epidermal keratinocyte (HEKa) cells, no cytotoxic effects were detected in the epidermis. This study highlights the effectiveness of Chl_Cu as a dual stabilizing and coordinating agent for Ag⁰_NPs, offering a promising approach for developing antimicrobial surgical materials.

首次采用超声驱动化学还原法制备了一种新型的cu -叶绿素稳定银纳米粒子（Ag0NPs-ChlCu）。在这种方法中，叶绿素铜（ChlCu）作为稳定配体，而硼氢化钠作为化学还原剂。阐明了Ag0-NPsCHL的形成机制，揭示了超声照射有利于Ag (I)的原位还原并随后结合到ChlCu配合物中。4个吡咯环通过4个氮原子与Ag0NPs配位，作为Ag0-NPsCHL锚定的吸附位点。通过XPS表征发现Ag0NPs的FCC结构上存在涉及吡咯单元的Ag-N键。Ag0NPs-ChlCu的zeta电位为（-）35.57±3.54 mV，呈球形，平均粒径为6.72±1.72 nm，具有稳定的单分散指数。合成的Ag0-NPsCHL纳米复合材料随后通过静电逐层自组装技术沉积在聚酰胺手术缝合线上。包被缝线对大肠杆菌（ATCC25922）、金黄色葡萄球菌（ATCC25923）和鲍曼不动杆菌（ATCC19606）的抗菌效率为99.9%。虽然纳米颗粒在人原发性表皮角质形成细胞（HEKa）细胞中观察到积累，但在表皮中未检测到细胞毒性作用。这项研究强调了ChlCu作为Ag⁰NPs的双重稳定和协调剂的有效性，为开发抗菌外科材料提供了一种有前途的方法。

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引用次数: 0

DFT investigation of adsorptions of C2×2 and C2×4 (X=H, F) molecules on Ni-decorated Mg4O4 nanoclusters C2×2和C2×4 （X=H， F）分子在ni修饰的Mg4O4纳米簇上吸附的DFT研究

IF 4.3 Q2 CHEMISTRY, PHYSICAL

Chemical Physics Impact

Pub Date : 2025-07-30 DOI: 10.1016/j.chphi.2025.100924

Shahin Abasaltian , Reza Ghiasi , Sahar Baniyaghoob

In this research, adsorptions of C₂×₂ and C₂×₄ (X = H, F) molecules on the Mg₄O₄ cluster and Ni-decorated Mg₄O₄ nanoclusters was inspected at the LC-ωPBE/6–311G(d,p) level of theory. Energetic aspects of adsorption process were exemplified. Structural parameters and polarity changes in the studied systems were explored. Molecular orbital analysis of the Mg₄O₄…C₂×₂, Mg₄O₄… C₂×₄, (X = H, F) and corresponding Ni-decorated molecules was provided. Charge decomposition analysis (CDA) was used to illustration charge transfer between two fragments. Characterizations of NiC bonds were studied by Quantum theory of atoms in molecules (QTAIM) analysis. Also, interactions between cluster with C₂×₂ and C₂×₄ molecules were explored with interacting quantum atoms (IQA) approach. Noncovalent interaction (NCI) analysis provided useful information about interactions between fragments.

本研究在LC-ωPBE/ 6-311G （d,p）理论水平上考察了C2×2和C2×4 （X = H， F）分子在Mg4O4簇和ni修饰的Mg4O4纳米簇上的吸附。举例说明了吸附过程的能量方面。研究了所研究体系的结构参数和极性变化。对Mg4O4…C2×2， Mg4O4…C2×4, （X = H， F）及相应的ni修饰分子进行了分子轨道分析。电荷分解分析（CDA）用于说明两个碎片之间的电荷转移。利用分子中原子量子理论（QTAIM）分析研究了NiC键的表征。此外，利用相互作用量子原子（IQA）方法研究了簇与C2×2和C2×4分子之间的相互作用。非共价相互作用（NCI）分析提供了片段间相互作用的有用信息。

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引用次数: 0