Journal of the Indian Chemical Society最新文献_第4页

Corrosion resistance and mechanical properties of Ni/Ni–Co–La coating on T2-Cu: Electrochemical mechanism and kinetics study T2-Cu表面Ni/Ni - co - la涂层的耐蚀性和力学性能：电化学机理和动力学研究

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-01-31 DOI: 10.1016/j.jics.2026.102458

Hongxuan Xing , Zhongning Shi , Shuai Yang , Renyun Zhang

Improving the corrosion resistance and surface mechanical properties of T2-Cu is essential for its application in aggressive chemical and marine environments. In this study, a Ni/Ni–Co–La composite coating was prepared on T2-Cu by ultrasonic-assisted double-pulse electrodeposition to elucidate the electrochemical behavior of La³⁺ in an aqueous system and its influence on coating performance. The deposition mechanism and kinetics were investigated using cyclic voltammetry, chronoamperometry, and electrochemical impedance spectroscopy. The results indicate that La³⁺ is co-deposited with Ni²⁺ and Co²⁺ through an induced, irreversible, diffusion-controlled process, forming a single-phase face-centered cubic Ni-based solid solution. The introduction of La significantly refines the grain structure and enhances coating compactness. Electrochemical corrosion tests in 3.5 wt% NaCl solution show that the corrosion current density decreases from 4.387 to 0.287 μA cm⁻² (≈93.5% reduction), while the corrosion potential shifts positively by 88 mV, and the corrosion rate is reduced by nearly one orders of magnitude. Meanwhile, the microhardness increases from 177.2 to 563.3 HV_0.2 (≈218%), and the average friction coefficient decreases by about 67%. These results demonstrate that rare-earth-modified alloy coatings prepared by double-pulse electrodeposition provide an effective strategy for protecting copper alloys.

提高T2-Cu的耐腐蚀性和表面力学性能是其在腐蚀性化学和海洋环境中应用的必要条件。本研究采用超声辅助双脉冲电沉积的方法在T2-Cu表面制备了Ni/Ni - co - la复合镀层，以研究La3+在水体系中的电化学行为及其对镀层性能的影响。采用循环伏安法、计时安培法和电化学阻抗法研究了沉积机理和动力学。结果表明：La3+与Ni2+和Co2+通过诱导、不可逆、扩散控制的过程共沉积，形成单相面心立方ni基固溶体；镧的引入使镀层的晶粒结构明显细化，致密性增强。在3.5 wt% NaCl溶液中进行电化学腐蚀试验，腐蚀电流密度从4.387减小到0.287 μA cm−2(≈93.5%)，腐蚀电位正位移88 mV，腐蚀速率降低了近1个数量级。同时，显微硬度从177.2提高到563.3 HV0.2(≈218%)，平均摩擦系数降低约67%。结果表明，采用双脉冲电沉积法制备稀土改性合金涂层是一种有效的铜合金保护策略。

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引用次数: 0

Design and fabrication of a self-powered voltage booster for enabling real-time applications of water lettuce (Pistia stratiotes) assisted sediment microbial fuel cell 自供电电压增强器的设计和制造，使水莴苣（Pistia stratiotes）辅助沉积物微生物燃料电池的实时应用成为可能

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-03 DOI: 10.1016/j.jics.2026.102472

Arup Dutta , Lepakshi Barbora , Pranab Goswami

The real-world application of microbial fuel cells is feasible only when they deliver sufficient power to satisfy the need for the intended applications. Herein, an approach to enhance the energy output of a Water lettuce-assisted sediment microbial fuel cell is presented through the integration of a power management system comprising a charge pump, capacitor, and supercapacitor. The microbial fuel cells were constructed using Iso-molded graphite plates as electrodes in bioreactors with a working volume of 500 mL. Four stacks were assembled, each consisting of two individual cell units connected in series. When each of the stacks was connected to a charge pump, the voltage increased to double with an efficiency of 97.15 ± 0.01%. The output of the four charge pumps was cascaded for charging a pair of 3300 μF capacitors, which were then discharged in series through a 0.5 F supercapacitor. With the input from the capacitors, the time for charging the supercapacitor was 35 h that generated 3.5 V, which is ∼61.5% of its maximum voltage limit (5.69 V). At the maximum operating point for the stacks (10 kΩ load), the power output of the system is ∼0.92 mW, which is 7.13 times the total power delivered by the stacks. The maximum power conversion efficiency of the system was 81.76%. This study demonstrated powering a 1 W LED using the voltage booster. The power efficiency for the booster can be further increased by allowing additional charging time for the supercapacitor and increasing the supercapacitor's value. These results would be informative for designing a self-powered PMS topology to boost power in microbial fuel cell stacks for their practical applications.

只有当微生物燃料电池提供足够的能量以满足预期应用的需要时，其实际应用才是可行的。本文提出了一种通过集成由电荷泵、电容器和超级电容器组成的电源管理系统来提高水生菜辅助沉积物微生物燃料电池能量输出的方法。微生物燃料电池在生物反应器中使用iso模压石墨板作为电极，工作体积为500 mL。四堆组装，每堆由两个串联的独立电池单元组成。当每一堆与电荷泵连接时，电压增加一倍，效率为97.15±0.01%。4个充电泵的输出级联，对一对3300 μF的电容器进行充电，然后通过一个0.5 F的超级电容器串联放电。在电容器输入的情况下，超级电容器的充电时间为35小时，产生3.5 V，这是其最大电压限制（5.69 V）的61.5%。在堆叠的最大工作点（10 kΩ负载），系统输出功率为~ 0.92 mW，是堆叠总功率的7.13倍。系统的最大功率转换效率为81.76%。本研究演示了使用电压升压器为1w LED供电。通过允许超级电容器的额外充电时间和增加超级电容器的值，可以进一步提高助推器的功率效率。这些结果将为设计自供电PMS拓扑提供信息，以提高微生物燃料电池堆的实际应用功率。

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引用次数: 0

Bimetallic (Fe–Zn) MIL MOFs for enhanced textile dye adsorption: synthesis, characterization, and performance evaluation 用于增强纺织染料吸附的双金属（铁锌）MIL mof：合成、表征和性能评价

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-01-27 DOI: 10.1016/j.jics.2026.102445

A.N. Pérez-Jasso , G.A. Cobian-Solorio , I.A. Aguayo-Villarreal , C.K. Rojas-Mayorga , R. Muñiz-Valencia , N.E. Davila-Guzman , L.G. Silva-Vidaurri , A. Bonilla-Petriciolet

In this study, two bimetallic Metal–Organic Frameworks (MOFs) were successfully synthesized and evaluated as adsorbents for the removal of acid, basic, and reactive textile dyes from aqueous solutions. Fe–Zn MOFs (BTC and BDC) present low toxicity and are a better alternative for environmental applications. The materials were characterized by XRD, FTIR, XPS, SEM, and physisorption of N₂ at 77 K, confirming their crystalline structure, surface chemistry, and textural characteristics as microporous materials. Adsorption experiments were carried out using three different dye systems, and the results revealed that both MOFs exhibited high adsorption capacities. (Fe, Zn)-BTC was the best adsorbent for BB3 (147.54 mg g⁻¹), while (Fe, Zn)-BDC improved the adsorption of AB25 (230.08 mg g⁻¹), and the RB4 amount adsorbed is similar in both MOFs (442.13 and 432.15 mg g⁻¹, respectively). The enhanced adsorption of BB3 and RB4 is attributed to the synergistic interaction between the metal centers. (Fe, Zn)-BDC showed faster adsorption kinetics, while (Fe, Zn)-BTC demonstrated enhanced adsorption efficiency at high temperatures. The main adsorption mechanisms are coordination interactions, π–π stacking, and hydrogen bonding. The incorporation of two different metal centers within the same framework provides a synergistic effect, enhancing the number and diversity of adsorption sites and leading to superior adsorption performance compared to their monometallic. The study highlights the potential of bimetallic MOFs as effective and tunable materials for dye adsorption, boosting dye uptake up to 113.8 % vs monometallic.

在这项研究中，成功合成了两种双金属金属有机框架（mof），并评估了它们作为吸附剂对水溶液中酸性、碱性和活性纺织染料的去除效果。铁锌MOFs （BTC和BDC）具有低毒性，是环境应用的较好选择。通过XRD、FTIR、XPS、SEM和77k下N2的物理吸附对材料进行了表征，证实了材料的晶体结构、表面化学性质和微孔材料的结构特征。用三种不同的染料体系进行了吸附实验，结果表明两种MOFs都具有较高的吸附能力。（Fe, Zn）-BTC对BB3的吸附效果最好（147.54 mg g−1），(Fe, Zn)-BDC对AB25的吸附效果较好（230.08 mg g−1），两种mof对RB4的吸附量相近（分别为442.13 mg g−1和432.15 mg g−1）。对BB3和RB4的吸附增强是由于金属中心之间的协同作用。（Fe, Zn）-BDC具有较快的吸附动力学，而(Fe, Zn)-BTC具有较高的高温吸附效率。吸附机理主要有配位作用、π -π堆积和氢键作用。两种不同金属中心在同一框架内的结合提供了协同效应，增加了吸附位点的数量和多样性，与单金属相比，具有优越的吸附性能。该研究强调了双金属mof作为染料吸附的有效和可调材料的潜力，与单金属相比，可将染料吸收率提高到113.8%。

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引用次数: 0

Stationary phases from sustainable sources: Synthesis, characterization, and application of heavy metal removal in column chromatography 可持续来源的固定相：合成、表征及在柱层析中重金属去除的应用

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-07 DOI: 10.1016/j.jics.2026.102454

Wahran M. Saod

The efficacy of economical adsorbents, such as carbon nanoparticles (CNPs) and activated carbon, in water treatment and environmental remediation is contingent upon their ability to adsorb pollutants, including potentially hazardous elements. High surface area and enhanced surface activity are characteristic features of certain nanostructured adsorbents. This method integrates economical materials such as silica and waste-derived carbon nanomaterials or activated carbon, promising and sustainable solutions for industrial wastewater treatment and environmental remediation, in accordance with circular economy principles and diminishing dependence on costly traditional techniques. This study examined the cost-effective carbon nanoparticles (CNPs) derived from tea waste as an innovative stationary phase in column chromatography for the removal of Cd²⁺, Co²⁺, and Ni²⁺ ions. The CNPs have efficient adsorption, as evidenced by BET (surface area ≥100 m²/g, microporous), FESEM (uniform spherical shape), TEM, and FTIR (essential metal-binding functional groups). Column studies (3 cm height, 5mL/Sec flow rate, 10–50 μg/mL influent concentration) demonstrated exceptional removal efficiencies: 97–99% for all metals, attaining 99.99% for Ni²⁺ and Co²⁺ at 30 μg/mL Although Cd⁺² removal reached a maximum of 97.5% under these conditions, it diminished to 94.5% at elevated flow rates (120 mL/Sec), presumably due to decreased contact time. Adsorption data are optimally described by the Freundlich isotherm (R² > 0.9987 for Cd²⁺), signifying heterogeneous surface interactions, and surpass the Langmuir model (R² ≈ 0.9895). These results validate that tea waste-derived carbon nanoparticles act as a highly effective (>97% removal), sustainable, and scalable adsorbent material for column chromatography wastewater treatment. The methodology provides an economically viable and environmentally sustainable alternative to traditional practices, consistent with the principles of circular economies in transforming waste into repairable materials.

经济吸附剂，如碳纳米颗粒（CNPs）和活性炭，在水处理和环境修复中的效果取决于它们吸附污染物的能力，包括潜在的有害元素。高表面积和增强的表面活性是某些纳米结构吸附剂的特征。这种方法结合了经济材料，如二氧化硅和废物衍生的碳纳米材料或活性炭，这是工业废水处理和环境修复的有前途和可持续的解决方案，符合循环经济原则，减少了对昂贵的传统技术的依赖。本研究考察了从茶叶废料中提取的具有成本效益的碳纳米颗粒（CNPs）作为柱色谱法去除Cd2+、Co2+和Ni2+离子的创新固定相。通过BET（表面积≥100 m2/g，微孔）、FESEM（均匀球形）、TEM和FTIR（基本金属结合官能团）测试，证明了CNPs具有高效的吸附作用。柱研究（3 cm高，5mL/Sec流速，10-50 μg/mL进水浓度）显示出卓越的去除效率：对所有金属的去除率为97-99%，对Ni2+和Co2+的去除率在30 μg/mL时达到99.99%。在这些条件下，Cd+2去除率达到了97.5%的最大值，但在提高流速（120 mL/Sec）下，可能是由于接触时间的减少，Cd+2去除率降至94.5%。Freundlich等温线（Cd2+的R2≈0.9987）最适合描述吸附数据，表明非均相表面相互作用，优于Langmuir模型（R2≈0.9895）。这些结果验证了茶渣衍生的纳米碳颗粒作为一种高效（去除率达97%）、可持续和可扩展的吸附材料用于柱色谱废水处理。该方法为传统做法提供了一种经济上可行和环境上可持续的替代方法，符合将废物转化为可修复材料的循环经济原则。

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引用次数: 0

Binder-free Cu2O/CuO nanostructures via electrodeposition and annealing for non-enzymatic glucose sensing 无粘结剂Cu2O/CuO纳米结构的电沉积和退火非酶葡萄糖传感

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-09 DOI: 10.1016/j.jics.2026.102425

Amin Shurjeh , Ahmad Ahmadi Daryakenari , Behrooz Mosallanejad , Fatemeh Safari , Hossein Ghafarian-Zahmatkesh

The annealing of Cu substrates in combination with or without electrodeposition process leads to formation of Cu_xO nanostructures. The vapor-solid growth mechanism is likely responsible for the growth of the Cu_xO nanostructures. The fabricated layers underwent electrochemical evaluation using an alkaline solution with glucose to understand their glucose sensing performance. For this purpose, a variety of electrochemical tests, including chronoamperometry, electrochemical impedance spectroscopy, and linear sweep voltammetry were adopted. To explore the structure and morphology of the layers, various analyses, consisting of field-emission scanning electron microscopy, transmission electron microscopy, X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy were employed. Compared to the Cu_xO nanostructures fabricated only by heating the Cu substrate, the ones obtained by means of the electrodeposition process manifested a high sensitivity of 900 μA mM⁻¹ cm⁻², wide linear range up to 4 mM and low detection limit of 1 μM toward the amperometric sensing of glucose in the alkaline solution.

铜衬底的退火结合或不结合电沉积工艺可形成CuxO纳米结构。气固生长机制可能是导致CuxO纳米结构生长的原因。用含葡萄糖的碱性溶液对制备的膜进行电化学评价，以了解其葡萄糖传感性能。为此，采用了各种电化学测试，包括计时安培法、电化学阻抗谱法和线性扫描伏安法。利用场发射扫描电镜、透射电镜、x射线衍射、傅里叶变换红外光谱和x射线光电子能谱等分析手段，研究了层的结构和形貌。与仅加热Cu衬底制备的CuxO纳米结构相比，电沉积法制备的CuxO纳米结构具有900 μA mM−1 cm−2的高灵敏度、4 mM的宽线性范围和1 μM的低检出限。

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引用次数: 0

Effect of synthesis parameters on the properties of hydroxyapatite from Cerithidea obtusa shell waste 合成参数对黑凤尾壳废羟基磷灰石性能的影响

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-05 DOI: 10.1016/j.jics.2026.102473

Teh Ubaidah Noh , Rozainita Rosley

Hydroxyapatite (HAp) was synthesized from Cerithidea obtusa (C. obtusa) shell waste to address the growing need for low–cost biomaterials for producing calcium phosphate materials. This study aimed to investigate the effects of calcination temperature, reaction time, and CaO precursor mass on the physicochemical and structural properties of HAp produced using the wet slurry precipitation method. Calcium oxide (CaO) was extracted from the calcined shell waste and reacted with potassium dihydrogen phosphate (KH₂PO₄) to form HAp. The synthesized HAp from C. obtusa shell waste was characterized using Scanning Electron Microscopy (SEM), energy–dispersive X–ray spectroscopy (EDX), Fourier–transform infrared spectroscopy (FTIR), and X–ray diffraction (XRD) analyses. SEM analysis revealed distinct morphological features under different synthesis conditions. EDX confirmed that the Ca/P ratio approached the stoichiometric value of 1.67 under the condition of 1100 °C calcination for 4 h with a 20 g CaO precursor, indicating near–stoichiometric elemental composition. FTIR spectra confirmed phosphate (PO₄³⁻) and hydroxyl (OH⁻) groups characteristic of HAp under the same condition, verifying its chemical structure. XRD patterns demonstrated phase composition and crystallinity from calcite to HAp, with crystallite sizes ranging from 20.1 to 54.6 nm and crystallinity indices (CI) between 63 ± 4 % and 98 ± 2 %. At 1100 °C, HAp was detected with a crystallite size of 20.9 ± 1.5 nm and high crystallinity (CI 98 ± 2 %), while at 4 h enabled partial transformation to HAp with crystallite sizes of 20.1 ± 1.6 nm (CI 63 ± 4 %). Using 20 g of CaO precursor, XRD analysis showed calcite with a crystallite size of 32.7 ± 1.9 nm (CI 85 ± 3 %) and HAp with 28.9 ± 1.8 nm (CI 72 ± 3 %). Therefore, C. obtusa shell waste was effectively transformed into highly crystalline nanocrystalline HAp. Further evaluation of biocompatibility and mechanical strength is recommended to confirm its suitability as an eco–friendly biomaterial.

摘要为解决生产磷酸钙材料对低成本生物材料的需求，利用黑耳蛤壳废弃物合成了羟基磷灰石（HAp）。研究了煅烧温度、反应时间和CaO前驱体质量对湿浆法制备HAp的理化性质和结构性能的影响。从煅烧的贝壳废弃物中提取氧化钙（CaO），与磷酸二氢钾（KH2PO4）反应生成HAp。利用扫描电子显微镜（SEM）、能量色散x射线能谱（EDX）、傅里叶变换红外光谱（FTIR）和x射线衍射（XRD）等手段对obtusa贝壳废合成的HAp进行了表征。SEM分析显示不同合成条件下的形貌特征不同。EDX证实，在1100℃、20 g CaO前驱体煅烧4 h的条件下，Ca/P比接近1.67的化学计量值，表明元素组成接近化学计量值。FTIR光谱证实了相同条件下HAp的磷酸（PO43−）和羟基（OH−）特征，验证了其化学结构。XRD图谱显示方解石到HAp的相组成和结晶度，晶粒尺寸在20.1 ~ 54.6 nm之间，结晶度指数（CI）在63±4% ~ 98±2%之间。1100℃时，HAp结晶尺寸为20.9±1.5 nm，结晶度高（CI 98±2%），4 h时HAp部分转化为结晶尺寸为20.1±1.6 nm （CI 63±4%）。采用20 g的CaO前驱体，XRD分析表明方解石的晶粒尺寸为32.7±1.9 nm (CI 85±3%)，HAp的晶粒尺寸为28.9±1.8 nm （CI 72±3%）。因此，钝蛤壳废弃物被有效转化为高结晶度的纳米晶HAp。建议进一步评价其生物相容性和机械强度，以确认其作为生态友好型生物材料的适用性。

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引用次数: 0

Exploring experimental and theoretical insights on green synthesized TiO2 nanoparticles using Cissus Quadrangularisis extract 探索四角仙提取物绿色合成TiO2纳米颗粒的实验和理论见解

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-01 DOI: 10.1016/j.jics.2026.102464

P. Usha , J. Ramkumar , D. Priya , C. Rajeevgandhi , N. Hajarabeevi

This study reports the eco-friendly synthesis of titanium dioxide nanoparticles (TiO₂ NPs) using Cissus Quadrangularis stem extract and evaluates their biological, photocatalytic, and electronic properties. The synthesized TiO₂ NPs were characterized by FT–IR, XRD, UV–Vis, HR–SEM, and EDX, confirming their composition, crystallinity, and uniform morphology. The nanoparticles exhibited strong antibacterial activity against Escherichia coli (36 mm) and Bacillus subtilis (22 mm) with MIC values of 75 μg and 100 μg, respectively. Antioxidant assays (DPPH, ABTS, PM) showed over 50% activity relative to ascorbic acid. Photocatalytic studies demonstrated ∼50% degradation of methylene blue within 12 h, indicating potential for environmental remediation. The DFT method with CAM-B3LYP/6–311++G(d,p) basis set was analyses of Quercetin and TiO₂ NPs revealed electronic distributions, frontier molecular orbitals, MEP, ELF, LOL, RDG, and DOS, providing insights into reactivity and non-covalent interactions. First hyperpolarizability (β₀) indicated significant nonlinear optical potential, while molecular docking confirmed favorable protein interactions. These findings demonstrate that green-synthesized TiO₂ NPs possess multifunctional properties suitable for antibacterial, antioxidant, photocatalytic, and NLO applications, offering a sustainable approach for biomedical and environmental technologies.

本研究报道了以四角蛇茎提取物为原料环保合成二氧化钛纳米粒子（TiO2 NPs），并对其生物、光催化和电子性能进行了评价。采用FT-IR、XRD、UV-Vis、HR-SEM和EDX对合成的TiO2 NPs进行了表征，证实了其组成、结晶度和均匀的形貌。纳米颗粒对大肠杆菌（36 mm）和枯草芽孢杆菌（22 mm）具有较强的抑菌活性，MIC值分别为75 μg和100 μg。抗氧化实验（DPPH， ABTS， PM）显示抗坏血酸活性超过50%。光催化研究表明，亚甲基蓝在12小时内降解约50%，表明了环境修复的潜力。基于CAM-B3LYP/ 6-311 ++G（d,p）基集的DFT方法分析了槲皮素和TiO2 NPs的电子分布、前沿分子轨道、MEP、ELF、LOL、RDG和DOS，揭示了反应性和非共价相互作用。首先，超极化率（β0）表明了显著的非线性光学势，而分子对接证实了有利的蛋白质相互作用。这些发现表明，绿色合成的TiO2 NPs具有多种功能，适用于抗菌、抗氧化、光催化和NLO应用，为生物医学和环境技术提供了可持续的途径。

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引用次数: 0

Quantum chemical investigation of 4-dimethylaminobenzaldehyde–2,4-dinitrophenol complex: Structural, vibrational, and nonlinear optical properties 4-二甲氨基苯甲醛- 2,4-二硝基苯酚配合物的量子化学研究：结构、振动和非线性光学性质

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-10 DOI: 10.1016/j.jics.2026.102483

A. Santha , V. Kannan , S. Karthick , S. Ganesamoorthy , S. Brahadeeswaran

The nonlinear optical (NLO) activity of organic donor-acceptor systems is central to the design of next-generation optoelectronic and terahertz devices. Here, we report a density functional theory (DFT) investigation of the 4-dimethylaminobenzaldehyde 2,4-dinitrophenol (DMBDN) complex, employing the B3LYP/6-31+G(d) level of theory. Optimized geometry confirms a stable hydrogen bonded donor-acceptor configuration with π-π stacking interactions, facilitating efficient intramolecular charge transfer (ICT). Vibrational frequency calculations, supported by simulated FTIR spectra, reveal significant redshifts in O–H and CO stretching modes, consistent with charge delocalization. Electronic structure analysis shows a reduced HOMO-LUMO band gap, from which global reactivity descriptors were derived to evaluate stability and reactivity. DFT calculations yielded fundamental molecular parameters including: zero-point vibrational energy, rotational constant and total energy at ambient temperature and pressure. Importantly, the computed dipole moment (μ), polarizability (α), and first-order (β) and second-order hyperpolarizability (γ) demonstrate better third-order NLO response, positioning DMBDN as a strong candidate for nonlinear photonic applications. Low phonon vibrational modes between 0.5 and 12 THz. Mulliken charge distribution and molecular electrostatic potential (MEP) analyses further confirmed the charge-transfer characteristics.

有机供体-受体系统的非线性光学活性是下一代光电和太赫兹器件设计的核心。本文采用B3LYP/6-31+G(d)水平理论，对4-二甲氨基苯甲醛2,4-二硝基苯酚（DMBDN）配合物进行了密度泛函理论（DFT）研究。优化的几何结构证实了稳定的氢键供体-受体构型与π-π堆叠相互作用，促进了高效的分子内电荷转移（ICT）。振动频率计算得到模拟FTIR光谱的支持，揭示了O-H和CO拉伸模式的显著红移，与电荷离域一致。电子结构分析表明，HOMO-LUMO带隙减小，由此推导出全局反应性描述符来评价稳定性和反应性。DFT计算得到的基本分子参数包括：零振动能、旋转常数和环境温度和压力下的总能量。重要的是，计算得到的偶极矩（μ）、极化率（α）、一阶超极化率（β）和二阶超极化率（γ）显示出更好的三阶NLO响应，使DMBDN成为非线性光子应用的有力候选者。在0.5和12太赫兹之间的低声子振动模式。Mulliken电荷分布和分子静电势（MEP）分析进一步证实了电荷转移特性。

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引用次数: 0

Synthesis of p-trifluoromethylphenoxy substituted polyphosphazene / surface functionalized silica nanocomposites and characterization of their thermal, flame retardant & water uptake properties 对三氟甲基苯氧基取代聚磷腈/表面功能化二氧化硅纳米复合材料的合成及其热、阻燃和吸水性能的表征

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-10 DOI: 10.1016/j.jics.2026.102476

Nand Kumar , Nagmani Manikpuri , Om Prakash Gautam

Poly[(aryloxy)phosphazene]s are attractive polymers for high-performance applications due to their thermal stability, flame retardancy, and chemical resistance. However, their intrinsic hydrophobicity and limited reinforcement restrict broader use in coatings and electronic materials. In this study, poly(bis(4-trifluoromethylphenoxy)phosphazene) (PBTP) was synthesized via nucleophilic substitution of polydichlorophosphazene (PDCP), obtained by thermal ring-opening polymerization of hexachlorophosphazene. To enhance performance, mesoporous SiO₂ nanoparticles were surface-functionalized with N-phenyl-3-aminopropyltrimethoxysilane (NP-3-APTMS) to introduce hydrophobic phenyl groups and improve compatibility with the PBTP matrix. A series of novel PBTP/silica nanocomposites with silica loadings of 1–10 phr were prepared using a solution-casting method. Structural characterization by NMR (¹H, ¹³C, ³¹P) and FTIR confirmed successful polymer synthesis and substitution. BET analysis demonstrated successful surface functionalization of SiO₂ nanoparticles, evidenced by a significant reduction in surface area and pore volume after modification. SEM showed uniform nanoparticle dispersion at low loadings, while higher loadings led to agglomeration. Thermal analysis indicated improved stability, with T_5% increasing from 351.1 °C (neat PBTP) to 386.3 °C (PBTP–δ). Heat resistance index and char yield also increased with silica content. Flame-retardant testing confirmed UL-94 V-0 ratings and rising limiting oxygen index values up to 46.6%. Char analysis revealed dense phosphorus- and silica-rich layers, promoting synergistic gas- and condensed-phase flame retardancy. Water uptake and contact angle measurements indicated reduced moisture absorption and enhanced hydrophobicity, with contact angles increasing from 121.1° to 135.4°. These results demonstrate that surface-functionalized silica nanoparticles effectively reinforce PBTP, enhancing thermal stability, flame retardancy, and hydrophobicity. The nanocomposites are promising candidates for high-performance flame-resistant coatings and advanced electronic insulation materials.

聚[（芳氧基）磷腈]由于其热稳定性，阻燃性和耐化学性，是高性能应用的有吸引力的聚合物。然而，其固有的疏水性和有限的增强限制了其在涂料和电子材料中的广泛应用。本研究以六氯磷腈为原料，通过热开环聚合得到聚二氯磷腈（PDCP），通过亲核取代法制备了聚双（4-三氟甲基苯氧基）磷腈（PBTP）。为了提高性能，采用n -苯基-3-氨基丙基三甲氧基硅烷（NP-3-APTMS）对介孔SiO2纳米颗粒进行表面功能化，引入疏水性苯基，提高与PBTP基质的相容性。采用溶液浇铸法制备了一系列新型的PBTP/二氧化硅纳米复合材料，二氧化硅的负荷量为1 ~ 10phr。通过核磁共振（1H, 13C, 31P）和红外光谱（FTIR）表征，证实了聚合物的成功合成和取代。BET分析表明SiO2纳米颗粒表面功能化成功，改性后的表面积和孔隙体积显著减小。扫描电镜显示，低负载时纳米颗粒分散均匀，高负载时纳米颗粒团聚。热分析表明，从351.1°C（纯PBTP）到386.3°C (PBTP -δ)， T5%提高了稳定性。耐热指数和炭产率随二氧化硅含量的增加而增加。阻燃测试确认UL-94 V-0额定值和上升极限氧指数高达46.6%。炭分分析显示，致密的富磷和富硅层促进了气相和凝聚相的协同阻燃性。吸水性和接触角测量结果表明，接触角从121.1°增加到135.4°，吸湿性降低，疏水性增强。这些结果表明，表面功能化的二氧化硅纳米颗粒有效地增强了PBTP，提高了热稳定性、阻燃性和疏水性。纳米复合材料是高性能阻燃涂料和先进电子绝缘材料的理想候选材料。

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引用次数: 0

Design of gold nanoparticle based colorimetric sensor for detection of biogenic amines in micelles with improved sensitivity 基于金纳米粒子的胶束生物胺比色传感器的设计

IF 3.4 4区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of the Indian Chemical Society

Pub Date : 2026-03-01 Epub Date: 2026-02-08 DOI: 10.1016/j.jics.2026.102477

Saima Ameen Ghoto , Muhammad Yar Khuhawar , Taj Muhammad Jahangir Khuhawar , Muhammad Farooque Lanjwani

A rapid, highly sensitive colorimetric nanosensor based on citrate-capped gold nanoparticles (Cit-AuNPs) is presented for screening total biogenic amines (TBAs) as a practical indicator of food quality and safety. Individual BAs like putrescine (PUT), histamine (HTM), spermine (SPM), and spermidine (SPD) were first investigated in aqueous and micellar media to elucidate the sensing mechanism, evaluate sensitivity, optimization of parameters and confirm uniform optical responses. Electrostatic and hydrogen-bonding interactions between the amines and Cit-AuNPs induce nanoparticle aggregation, triggering a distinct color change from burgundy red to dark grey accompanied by a surface plasmon resonance shift from 520 to 700 nm. The nanosensor was comprehensively characterized by UV–Vis spectroscopy, FTIR, SEM-EDX, dynamic light scattering, and zeta potential, validating surface chemistry, size, morphology, and colloidal stability. Detection limits of 0.842–2.018 μg/mL in aqueous medium were enhanced nearly tenfold (0.008–0.067 μg/mL) in a micellar environment. The method was applied to Labeo rohita fish muscle, TBAs (as HTM equivalents) ranging from 141.99 to 654.33 mg/kg, with excellent precision (RSD <0.1%) were calculated. Further the method's practical applicability was confirmed using HTM spiked samples, which demonstrated high accuracy and precision with recoveries of 96.26–101.65%, low standard deviations (0.002–0.006 mg/kg), and %RSD below 0.4%, highlighting the sensor as a fast, reliable, and cost-effective tool for food freshness and safety screening.

提出了一种基于柠檬酸盐覆盖金纳米粒子（Cit-AuNPs）的快速、高灵敏度比色纳米传感器，用于筛选总生物胺（TBAs），作为食品质量和安全的实用指标。首先在水和胶束介质中研究腐胺（PUT）、组胺（HTM）、精胺（SPM）和亚精胺（SPD）等单个碱基，以阐明其传感机制、评估灵敏度、优化参数并确定均匀的光学响应。胺和cto - aunps之间的静电和氢键相互作用诱导纳米颗粒聚集，引发从紫红色到深灰色的明显颜色变化，并伴有520至700 nm的表面等离子体共振位移。通过紫外可见光谱、FTIR、SEM-EDX、动态光散射和zeta电位对纳米传感器进行了综合表征，验证了表面化学、尺寸、形貌和胶体稳定性。水溶液中检测限0.842 ~ 2.018 μg/mL，胶束环境中检测限提高近10倍（0.008 ~ 0.067 μg/mL）。将该方法应用于罗氏Labeo rohita鱼肌肉，计算出TBAs （HTM当量）范围为141.99 ~ 654.33 mg/kg，精密度（RSD <0.1%）良好。结果表明，该方法具有较高的准确度和精密度，回收率为96.26 ~ 101.65%，标准偏差（0.002 ~ 0.006 mg/kg）较低，RSD < 0.4%，是一种快速、可靠、经济的食品新鲜度和安全性筛选工具。

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引用次数: 0