Journal of Molecular Liquids最新文献_第2页

Exploring the interaction between JQ1 and IgG: An integrative multispectroscopic and in-silico approach 探索JQ1和IgG之间的相互作用：一种综合多光谱和芯片方法

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-06 DOI: 10.1016/j.molliq.2026.129344

Swathy Ravindran , Bobby Paul , Padmanaban S. Suresh

JQ1, a potent bromodomain inhibitor of BET proteins, has gained significant interest for its anticancer potential. However, its clinical use is limited by its very short half-life in circulation. Investigating the interaction of JQ1 with serum proteins provides an alternative method to enhance its stability and prolong the circulation time. Our previous reports revealed the potential binding of JQ1 with human serum albumin (HSA). In this study, we explored the interactions of JQ1 with Immunoglobulin G (IgG), another major serum protein, using spectroscopic and in-silico methods. UV–visible and fluorescence techniques showed static quenching and stable JQ1–IgG complex formation. Stern-Volmer analysis yielded a binding constant of 8.36 × 10⁴ L mol⁻¹ at 298 K, and n ≈ 1 from the double-logarithmic plot indicating single-site binding. Thermodynamic parameters (ΔH⁰ = − 48.35 kJ mol⁻¹ and ΔS⁰ = −182.1 mol⁻¹ K⁻¹) suggest spontaneous binding dominated by hydrogen bonding and Van der Waals forces. Circular dichroism revealed a slight increase in IgG β-sheet content from 45.1% to 49.9%, indicating conformational stabilization. Molecular docking and molecular dynamics simulations further supported the experimental findings, showing that JQ1 occupies binding pockets in the Fab and Fc regions, stabilized primarily by hydrogen bonding and π–π stacking interactions. MM-GBSA binding energy calculations also highlighted Van der Waals-dominated interactions, particularly in the Fc region. Collectively, this study provides spectroscopic and computational evidence of the IgG-JQ1 interaction, suggesting that IgG can influence the pharmacokinetics of JQ1 under physiological conditions.

JQ1是BET蛋白的一种有效的溴结构域抑制剂，因其抗癌潜力而引起了人们的极大兴趣。然而，由于其半衰期很短，临床使用受到限制。研究JQ1与血清蛋白的相互作用为增强其稳定性和延长循环时间提供了另一种方法。我们之前的报告揭示了JQ1与人血清白蛋白（HSA）的潜在结合。在这项研究中，我们利用光谱和计算机技术探讨了JQ1与另一种主要血清蛋白免疫球蛋白G （IgG）的相互作用。紫外可见和荧光技术显示静态猝灭和稳定的JQ1-IgG复合物形成。Stern-Volmer分析显示，在298 K下，结合常数为8.36 × 104 L mol−1，双对数图n≈1表示单位点结合。热力学参数（ΔH0 =−48.35 kJ mol−1和ΔS0 =−182.1 mol−1 K−1）表明自发结合以氢键和范德华力为主。圆形二色性显示IgG β-sheet含量从45.1%略微增加到49.9%，表明构象稳定。分子对接和分子动力学模拟进一步支持了实验结果，表明JQ1占据了Fab区和Fc区的结合口袋，主要通过氢键和π -π堆叠相互作用来稳定。MM-GBSA结合能计算也强调了范德华主导的相互作用，特别是在Fc区。总的来说，本研究提供了IgG-JQ1相互作用的光谱和计算证据，表明IgG在生理条件下可以影响JQ1的药代动力学。

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引用次数: 0

Revealing nanoscale molecular organization in Liquid Crystals via cryogenic Atom Probe Tomography 通过低温原子探针断层扫描揭示液晶中的纳米级分子组织

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-05 DOI: 10.1016/j.molliq.2026.129358

Kuan Meng , Kang'an Wang , Sebastian Eich , Pierre Nacke , Johanna R. Bruckner , Patrick Stender , Frank Giesselmann , Guido Schmitz

While liquid crystals (LCs) have been extensively studied, obtaining a comprehensive nanoscale picture of their molecular organization remains challenging, as conventional techniques face an intrinsic trade-off between spatial and chemical resolution. Here, cryogenic atom probe tomography (cryo-APT) is introduced as a new analytical approach for LC materials, using 4′-pentyl-4-cyanobiphenyl (5CB) and 4′-octyl-4-cyanobiphenyl (8CB) as representative model compounds. This was enabled by a tailored cryogenic focused ion beam (cryo-FIB) protocol optimized for small organic molecules. The method enables controlled field evaporation of both intact molecules and diagnostic fragments, achieving over 90% molecular retention while preserving four characteristic dissociation patterns. By spatially correlating these fragmentation profiles with the local electric field derived from the tip geometry, we reveal field-directed dissociation pathways of the nCB molecules. In parallel, the distribution of intact molecular ions enables nanoscale visualization of material structure. The observed structures correspond to frozen configurations that kinetically preserve molecular arrangements inherited from the parent LC state, rather than equilibrium LC phases. We resolve homogeneous mixing of 5CB and 8CB in the nematic phase and directly observe the sub-nanometer crystalline layering in a supercooled 8CB sample, with contrast to the surrounding amorphous matrix suggesting the presence of a solid-liquid interfacial configuration. This work establishes cryo-APT as a new powerful analytical platform for LC research and reveals its broad potential for application in soft matter systems, as it enables 3D atomic-scale compositional mapping of LC systems which conventional microscopy techniques struggle to analyze.

虽然液晶（lc）已经得到了广泛的研究，但由于传统技术面临空间分辨率和化学分辨率之间的内在权衡，获得其分子组织的全面纳米级图像仍然具有挑战性。本文以4′-戊基-4-氰基苯（5CB）和4′-辛基-4-氰基苯（8CB）为典型模型化合物，介绍了低温原子探针层析（cryo-APT）作为LC材料的一种新的分析方法。这是通过为小有机分子优化的定制低温聚焦离子束（cryo-FIB）方案实现的。该方法能够控制完整分子和诊断片段的场蒸发，在保留四种特征解离模式的同时实现90%以上的分子保留率。通过将这些碎片分布与源自尖端几何形状的局部电场进行空间关联，我们揭示了nCB分子的场定向解离途径。同时，完整分子离子的分布使材料结构的纳米级可视化成为可能。观察到的结构对应于冻结构型，从动力学上保留了从母体LC状态继承的分子排列，而不是平衡LC相。我们分析了向列相中5CB和8CB的均匀混合，并直接观察了过冷8CB样品中的亚纳米晶体分层，与周围的非晶基体形成对比，表明存在固液界面构型。这项工作为LC研究建立了一个新的强大的分析平台，并揭示了其在软物质系统中的广泛应用潜力，因为它可以实现传统显微镜技术难以分析的LC系统的三维原子尺度成分映射。

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引用次数: 0

Surfactant-induced modulation of collagen dynamics and rheological behaviour 表面活性剂诱导的胶原动力学和流变行为的调节

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-08 DOI: 10.1016/j.molliq.2026.129354

Anjali C. Venkitesan , Nitin P. Lobo , N. Nishad Fathima

Analysing and understanding the dynamics and structural changes associated with protein–surfactant interactions is important in protein chemistry and physical biochemistry. This study examines the impact of various surfactants (anionic – sodium dodecyl sulfate (SDS), cationic – cetyltrimethylammonium bromide (CTAB), and non-ionic – Triton X-100 (TX-100) on the hydration dynamics and rheological properties of collagen solutions. Using a combination of spectroscopic techniques, such as Nuclear Magnetic Resonance (NMR) and Raman spectroscopy, the changes in the coordination and mobility of the water network surrounding collagen are studied. The rotational rheometer is equipped to study the viscoelastic properties of collagen-surfactant solutions. It is observed that the type and concentration of surfactant affect the dynamics of the hydration network and the resulting mechanical behaviour of collagen-surfactant mixtures. Ionic surfactants, especially SDS, improve the stability of hydration layers and, hence, the viscosity and elastic modulus increase. In contrast, the non-ionic surfactant (TX-100) slightly enhances the mobility of the hydration shell, resulting in decreased viscosity and a lower elastic modulus. These findings highlight the significance of water surfactant interactions in determining the macroscopic rheological behaviour of collagen-based systems, providing new insights for the development of functional biopolymer materials for biomedical and cosmetic applications.

分析和理解与蛋白质-表面活性剂相互作用相关的动力学和结构变化在蛋白质化学和物理生物化学中非常重要。本研究考察了各种表面活性剂(阴离子-十二烷基硫酸钠（SDS），阳离子-十六烷基三甲基溴化铵（CTAB）和非离子- Triton X-100 （TX-100）对胶原溶液水化动力学和流变性能的影响。利用核磁共振（NMR）和拉曼光谱等光谱技术，研究了胶原蛋白周围水网络的配位和迁移率的变化。旋转流变仪用于研究胶原-表面活性剂溶液的粘弹性。观察到表面活性剂的类型和浓度影响水化网络的动力学和胶原-表面活性剂混合物的力学行为。离子表面活性剂，特别是SDS，提高了水合层的稳定性，因此，粘度和弹性模量增加。相比之下，非离子表面活性剂（TX-100）略微增强了水化壳的流动性，导致粘度降低，弹性模量降低。这些发现强调了水表面活性剂相互作用在决定胶原基体系宏观流变行为中的重要性，为生物医学和化妆品应用的功能性生物聚合物材料的开发提供了新的见解。

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引用次数: 0

Structural, dielectric, thermal, antioxidant activity, and antibacterial efficiency of electrospun PVA/PVP/TiO2-GO nanocomposites 静电纺PVA/PVP/TiO2-GO纳米复合材料的结构、介电、热、抗氧化和抗菌性能

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-07 DOI: 10.1016/j.molliq.2026.129360

İbrahim Erol , İbrahim İsmail , Ömer Hazman , Gofur Khamidov , Esra Efe , Sedat Yurdakal

Electrospun nanofiber composites based on PVA/PVP incorporating TiO₂ nanowires and graphene oxide (GO) were fabricated, and the effects of GO loadings (0.5%, 1%, and 2%) on their structural, surface/interface, thermal, dielectric, and biological properties were systematically investigated. FTIR analysis confirmed hydrogen bonding and coordination interactions between GO/TiO₂ and polymer chains, while XRD verified the anatase phase of TiO₂ and revealed changes in polymer crystallinity. SEM images showed a marked reduction in average fiber diameter, from 396 to 122 nm, with increasing GO, and improved morphological uniformity. Surface characterization by contact angle and surface free energy analyses revealed a gradual increase in hydrophobicity, with the water contact angle rising from 38.9° for the PVA–PVP/TiO₂ nanocomposite to 43.1° for the sample containing 2 wt% GO, accompanied by a reduction in surface free energy from 60.25 to 58.97 mN/m. These changes indicate the formation of more stable, low-energy interfaces, which are highly desirable for durable coating applications. Thermal analysis revealed enhanced stability, with the temperature corresponding to 50% weight loss (T₅₀) increasing from 315 to 342 °C, and the glass transition temperature rising from 118 to 131 °C at a 2 wt% GO loading. Dielectric measurements revealed an increase in dielectric constant (from 1.9 to 2.7 at 1 kHz) and AC conductivity (up to 7.5 × 10⁻⁶ S/cm at 1 MHz), confirming the role of GO in enhancing charge transport. Biological assays further demonstrated improved antioxidant activity through enhanced DPPH radical scavenging and increased antibacterial efficiency, particularly against Gram-negative strains. Overall, the incorporation of GO led to systematic improvements in the structural uniformity, dielectric response, thermal stability, antioxidant activity, and antibacterial efficiency of the PVA–PVP/TiO₂ nanocomposites. These results demonstrate that controlled GO loading is an effective strategy for tailoring the functional properties of electrospun polymer-based nanocomposites.

制备了含TiO2纳米线和氧化石墨烯（GO）的PVA/PVP静电纺纳米纤维复合材料，并系统研究了氧化石墨烯（0.5%、1%和2%）负载对其结构、表面/界面、热、介电和生物性能的影响。FTIR分析证实了GO/TiO 2与聚合物链之间的氢键和配位相互作用，而XRD则证实了TiO 2的锐钛矿相，并揭示了聚合物结晶度的变化。SEM图像显示，随着氧化石墨烯的增加，纤维的平均直径从396 nm明显减小到122 nm，并且形态均匀性得到改善。通过接触角和表面自由能分析表明，PVA-PVP /TiO2纳米复合材料的疏水性逐渐增加，水接触角从PVA-PVP /TiO2纳米复合材料的38.9°上升到含有2 wt% GO的纳米复合材料的43.1°，表面自由能从60.25降低到58.97 mN/m。这些变化表明形成了更稳定、低能量的界面，这对于持久的涂层应用是非常理想的。热分析显示稳定性增强，失重50% （T₅0）对应的温度从315°C增加到342°C，玻璃化转变温度从118°C上升到131°C，负载为2wt % GO。介电测量结果显示，氧化石墨烯的介电常数（在1 kHz时从1.9增加到2.7）和交流电导率（在1 MHz时高达7.5 × 10−6 S/cm）增加，证实了氧化石墨烯在增强电荷输运中的作用。生物试验进一步表明，通过增强DPPH自由基清除和提高抗菌效率，特别是对革兰氏阴性菌株，提高了抗氧化活性。总的来说，氧化石墨烯的加入使PVA-PVP /TiO2纳米复合材料的结构均匀性、介电响应、热稳定性、抗氧化活性和抗菌效率得到了系统的改善。这些结果表明，控制氧化石墨烯负载是定制电纺聚合物基纳米复合材料功能特性的有效策略。

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引用次数: 0

Correlating chemico-physical features of thymol-based deep eutectic solvents with astaxanthin extraction performances 百里香基深共晶溶剂的化学物理特性与虾青素提取性能的关系

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-06 DOI: 10.1016/j.molliq.2026.129357

Vanessa Spadavecchia , Matteo Ballottari , Nico Betterle , Edoardo Ceschi , Paola Galletti , Lorenzo Montalbetti , Laura Pezzolesi , Diego Romano Perinelli , Chiara Samorì , Matteo Tiecco

Hydrophobic/water-insoluble Deep Eutectic Solvents (DESs), such as the thymol-based ones, are widely used and studied for the extraction and pre-concentration of valuable compounds from various matrices. In this paper, a structure-activity approach was used to determine the factors that influence the efficacy of a series of thymol-based hydrophobic DESs applied for the extraction of astaxanthin from genetically-modified Picosynechococcus sp. PCC 11901, a recently discovered cyanobacterium. As expected, the polarity of the media plays a significant role, but surprisingly, the intimacy of the molecules forming the DESs has a relevant role in the process as well, showing this parameter to be crucial for their performances. This parameter is also linked to the viscosity, which is also playing a key role in the processes. Moreover, the comparison of the results with an ideal non-DES mixture showed a non-correlation of this liquid with the set of DESs used, underlining the importance of the liquid's identity determination in this field.

疏水/不溶性深共晶溶剂（DESs），如百里香基深共晶溶剂，在各种基质中有价化合物的提取和预富集方面得到了广泛的应用和研究。本文采用结构-活性法研究了一系列以百里香为基础的疏水脱氢酶（DESs）对新发现的转基因皮聚球菌（Picosynechococcus sp. PCC 11901）虾青素提取效果的影响因素。正如预期的那样，介质的极性起着重要的作用，但令人惊讶的是，形成DESs的分子的亲密度在这个过程中也起着相关的作用，表明这个参数对它们的性能至关重要。该参数还与粘度有关，粘度在过程中也起着关键作用。此外，将结果与理想的非des混合物进行比较，发现该液体与所使用的des集不相关，强调了该液体在该领域的身份确定的重要性。

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引用次数: 0

Experimental and computational insights into nitrogen retention and controlled release in glauconite-based nanocomposites 海绿石基纳米复合材料中氮保留和控制释放的实验和计算见解

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-08 DOI: 10.1016/j.molliq.2026.129359

Evgeny Tararushkin , Alexey Ruban , Hongling Bu , Wei Yanfu , Maxim Rudmin

This study investigates the molecular mechanisms governing ammonium interactions with glauconite, a potassium- and iron-rich phyllosilicate, focusing on the structure and dynamics of aqueous NH₄NO₃ solutions confined at mineral interfaces. Glauconite-ammonium nanocomposites (GANs) were prepared with varying ammonium concentrations and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, Brunauer-Emmett-Teller method, and differential thermogravimetric analysis. Molecular dynamics simulations were performed to resolve ion coordination modes, hydrogen-bonding environments, and interfacial organization within the confined aqueous phase. Controlled-release behavior was evaluated through leaching experiments, and molecular simulations elucidated the adsorption mechanisms. Oat growth experiments assessed the agricultural efficacy of GANs.

Ammonium incorporation into glauconite basal planes was confirmed, with basal reflection shifts to 17.0 Å indicating effective adsorption. The combined structural and spectroscopic evidence confirms that NH₄⁺ retention is controlled by inner- and outer-sphere complexation and by the stability of the interfacial hydrogen-bond network. Simulations further reveal concentration-dependent reorganization of the interfacial layers and variations in ion mobility that govern ammonium release. Leaching experiments demonstrated controlled release of ammonium, nitrate, and potassium, highlighting the potential of GANs to reduce nutrient losses. Oat growth tests showed a yield increase of up to 15.9%, demonstrating the efficacy of GANs in enhancing agricultural productivity.

The multiscale integration of experimental data and molecular simulations provides a molecular-level framework describing ion coordination, interfacial hydration, and transport processes in confined NH₄NO₃ solutions. These findings are relevant for understanding ion behavior in layered mineral systems and for designing mineral-based matrices with tunable release properties.

本研究研究了铵与海绿石（一种富含钾和铁的层状硅酸盐）相互作用的分子机制，重点研究了局限于矿物界面的NH4NO3水溶液的结构和动力学。采用x射线衍射、傅里叶变换红外光谱、透射电子显微镜、扫描电子显微镜、布鲁诺尔-埃米特-泰勒法和差示热重分析对制备的海绿石-铵纳米复合材料进行了表征。通过分子动力学模拟来解析离子配位模式、氢键环境和受限水相中的界面组织。通过浸出实验评价了其控释行为，并通过分子模拟阐明了吸附机理。燕麦生长试验评价了gan的农业功效。证实了海绿石基面有铵的掺入，基底反射移至17.0 Å，表明有效吸附。结合结构和光谱证据证实，NH4+的保留受内外球络合作用和界面氢键网络的稳定性控制。模拟进一步揭示了界面层的浓度依赖性重组和控制铵释放的离子迁移率的变化。浸出实验证明了铵、硝和钾的可控释放，突出了gan减少养分损失的潜力。燕麦生长试验结果表明，施用GANs可使燕麦增产15.9%，证明了GANs在提高农业生产力方面的有效性。实验数据和分子模拟的多尺度整合提供了一个分子水平的框架来描述在受限NH4NO3溶液中的离子配位、界面水化和运输过程。这些发现对于理解层状矿物系统中的离子行为以及设计具有可调释放特性的矿物基基质具有重要意义。

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引用次数: 0

Defective dicubane cobalt clusters as selective anticancer agents: dual DNA/BSA targeting and structural-biological correlations 缺陷双亚苯钴簇作为选择性抗癌剂：双DNA/BSA靶向和结构-生物学相关性

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-10 DOI: 10.1016/j.molliq.2026.129330

Mahtab Gheytasi Zarouny , Shayan Golpar Kavishahi , Zahra Asadi , Michal Dusek , Monika Kucerakova , Banafsheh Rastegari

Two novel tetranuclear mixed-valence cobalt (II/III) clusters (C1 and C2), featuring defective dicubane architectures, were synthesized and structurally characterized via single-crystal X-ray diffraction and complementary spectroscopic techniques. Both clusters crystallize in a triclinic system (space group P-1), exhibiting two missing vertices in the dicubane core. Comprehensive in-vitro interaction studies were conducted with fish sperm DNA (FS-DNA) and bovine serum albumin (BSA) for the free ligand (H₃L) and both clusters. DNA-binding assays including, UV–Vis spectroscopy titration, fluorescence quenching, cyclic voltammetry, viscosity measurements, circular dichroism, and molecular docking, revealed intercalation as the dominant binding mode. Binding affinities followed the order C2 > C1 > H₃L, underscoring the role of structural features in nucleic acid interaction. Protein-binding studies using fluorescence quenching, UV–Vis spectroscopy, synchronous spectroscopy, site-marker analysis, circular dichroism, and docking simulations indicated preferential binding at site (I) of BSA. The affinity trend (C1 > C2 > H₃L) again highlighted the influence of cluster geometry. Hirshfeld surface analysis provided further insight into intermolecular interactions. Biological evaluation against leukemia cell lines demonstrated selective cytotoxicity, with both clusters inducing DNA fragmentation, elevated ROS generation, and S-phase cell cycle arrest, ultimately triggering apoptosis in Jurkat cells.

合成了两种新型四核混合价钴（II/III）簇（C1和C2），并通过单晶x射线衍射和互补光谱技术对其结构进行了表征。这两个星团在一个三斜体系中结晶（空间群P-1），在双星核中显示出两个缺失的顶点。对鱼精子DNA （FS-DNA）和牛血清白蛋白（BSA）的游离配体（H3L）以及两个簇进行了全面的体外相互作用研究。包括紫外-可见光谱滴定、荧光猝灭、循环伏安法、粘度测量、圆二色性和分子对接在内的dna结合分析显示，嵌入是主要的结合模式。结合亲合力顺序为C2 >； C1 > H3L，强调了结构特征在核酸相互作用中的作用。利用荧光猝灭、紫外-可见光谱、同步光谱、位点-标记分析、圆二色性和对接模拟进行的蛋白质结合研究表明，BSA在位点(I)优先结合。亲和趋势（C1 > C2 > H3L）再次突出了簇几何形状的影响。Hirshfeld表面分析为分子间相互作用提供了进一步的见解。对白血病细胞系的生物学评价显示出选择性的细胞毒性，这两种细胞簇诱导DNA断裂，ROS生成升高，s期细胞周期阻滞，最终引发Jurkat细胞凋亡。

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引用次数: 0

Ferroelectric and dielectric studies of a ferroelectric liquid crystal (FLC) dispersed ferroelectric nanoparticles (NPs): Impact of NP dispersions on the rotational viscoelastic properties of the FLC 铁电液晶（FLC）分散铁电纳米粒子（NPs）的铁电和介电研究：NP分散体对FLC旋转粘弹性性能的影响

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-09 DOI: 10.1016/j.molliq.2026.129363

Alejandro Segovia Mera , Yahia Boussoualem , Benoıt Duponchel , Yaochen Lin , Jean-François Blach , Sébastien Saitzek , Carine Davoisne , Redouane Douali , Abdelylah Daoudi

This study focuses on the effects of dispersing tin thiohypodiphosphate ferroelectric nanoparticles (Sn₂P₂S₆) on the structural, ferroelectric, and dielectric properties of a ferroelectric liquid crystal (SmC*) phase. Our findings show that nanoparticle dispersion leads to modifications in phase transition temperatures, spontaneous polarization, and dielectric relaxation modes associated with ferroelectricity. These effects are attributed to changes in the viscoelastic parameters of the SmC* phase. Two concentration regimes were identified: at low concentrations, nanoparticles are well-dispersed, introducing local defects in the smectic layers and distortions in the helical structure, thereby enhancing the viscoelastic properties of the FLC. At higher concentrations, aggregation of nanoparticles reduces the dispersion effects, and the nanocomposite behavior tends to resemble that of the pure liquid crystal.

本文研究了分散的硫代次二磷酸锡铁电纳米粒子（Sn2P2S6）对铁电液晶（SmC*）相结构、铁电性能和介电性能的影响。我们的研究结果表明，纳米粒子的分散导致了与铁电性相关的相变温度、自发极化和介电弛豫模式的改变。这些影响归因于SmC*相粘弹性参数的变化。确定了两种浓度体系：在低浓度下，纳米颗粒分散良好，在近晶层中引入局部缺陷和螺旋结构扭曲，从而增强了FLC的粘弹性。在较高的浓度下，纳米粒子的聚集降低了分散效应，纳米复合材料的行为趋向于类似于纯液晶。

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引用次数: 0

Synthesis, characterization, and theoretical investigation of picolinaldehyde-derived liquid crystals with cinnamate and chalcone functionalities 具有肉桂酸和查尔酮功能的吡啶醛衍生液晶的合成、表征和理论研究

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-15 Epub Date: 2026-02-09 DOI: 10.1016/j.molliq.2026.129365

Jaimin Panchal , Priyanka Yadav , Vinay S. Sharma , Hitendra Mali , Parth Parmar , Hemant R. Prajapati

A newly picolinaldehyde embedded chalcone-cinnamate linked heterocyclic compounds (d₁-d₄) were obtained and fully characterized by spectroscopic techniques. All four pyridine-based derivatives were examined for their thermal and liquid crystalline behavior. One terminal end of the phenyl ring has been replaced by variable alkoxy side chain whereas the other terminal end was fixed with chalcone substituted with pyridine core. All four calamitic LCs displayed nematic type mesomorphic properties confirmed by POM study. For better understanding about the correlation between mesophase with respect to molecular structure, structure property relationship has been carried out with the comparison of structurally related similar series. The phase transition behavior and thermal stability of all four compounds were examined using DSC. The TGA analysis revealed thermal stability of molecules up to 400 °C. All compounds displayed an enantiotropic nematic phase with narrow mesophase range up to 35 °C (cooling) and broad thermal stability. The DFT calculations were performed for all four compounds to investigate the electronic properties and reactivity. Relatively high bandgap values of 3.7 eV were calculated which was consistent with all compounds in series. The relationship between the mesophase behavior of the heterocyclic framework and its electronic properties (dipole moment, HOMO-LUMO levels, bandgap, polarizability) was systematically analyzed. The findings highlight the influence of molecular architecture on phase stability, mesophase range, and transition temperatures, offering insights into structure-property correlations.

合成了一种新的吡啶醛包覆的肉桂酸查尔酮-肉桂酸酯连接杂环化合物（d1-d4），并用光谱技术对其进行了表征。所有四个吡啶基衍生物的热和液晶行为进行了检查。苯基环的一端被可变烷氧侧链取代，另一端则被以吡啶核取代的查尔酮固定。经POM研究证实，4种灾变LCs均表现出向列型亚形态特征。为了更好地了解中间相与分子结构之间的关系，通过结构相关相似系列的比较，进行了结构性质关系研究。用DSC分析了四种化合物的相变行为和热稳定性。TGA分析显示分子的热稳定性高达400°C。所有化合物均表现为向列相，中间相范围窄，可达35°C（冷却），热稳定性好。对所有四种化合物进行了DFT计算，以研究电子性质和反应性。计算出较高的3.7 eV带隙值，与系列中所有化合物的带隙值一致。系统分析了杂环骨架的中间相行为与其电子性质（偶极矩、HOMO-LUMO能级、带隙、极化率）之间的关系。这些发现强调了分子结构对相稳定性、中间相范围和转变温度的影响，为结构-性能相关性提供了见解。

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引用次数: 0

Insights into spectrofluorimetric analysis in deep eutectic solvents 深入了解光谱荧光分析在深共晶溶剂

IF 5.2 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids

Pub Date : 2026-04-01 Epub Date: 2026-02-02 DOI: 10.1016/j.molliq.2026.129325

Zeliha Akçin, Tuğçe Emre, Orhan Gezici

Deep eutectic solvents (DESs) have recently attracted considerable attention as tunable liquid media capable of modulating the photophysical behavior of dissolved species. In this study, the fluorescence characteristics of Rhodamine B were systematically investigated in two model DESs—choline chloride/urea (DES-U) and choline chloride/ethylene glycol (DES-E)—and their aqueous mixtures. The results demonstrate that DES composition and water content exert a pronounced influence on fluorescence intensity, emission wavelength, detection limits, and dynamic linear ranges. Compared to water, DES-based systems generally enhance fluorescence response, induce bathochromic shifts, and provide lower limit of detection, albeit with narrower linear dynamic ranges. These effects are attributed primarily to solvent-controlled protonation–deprotonation equilibria and aggregate formation arising from the unique microenvironments of DESs. The findings highlight the potential of DESs as designable media for fluorescence-based analytical applications.

深共晶溶剂作为一种能够调节溶解物质的光物理行为的可调液体介质，近年来引起了人们的广泛关注。本研究系统地研究了罗丹明B在两种dess模型——氯化胆碱/尿素（DES-U）和氯化胆碱/乙二醇（DES-E）及其水溶液混合物中的荧光特性。结果表明，DES的组成和含水量对荧光强度、发射波长、检出限和动态线性范围有显著影响。与水相比，基于des的系统通常增强荧光响应，诱导色移，并提供较低的检测限，尽管线性动态范围较窄。这些影响主要归因于溶剂控制的质子-去质子平衡和由DESs独特微环境引起的聚集体形成。这些发现突出了DESs作为基于荧光的分析应用的可设计介质的潜力。

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