Journal of Molecular Structure最新文献_第2页

Tris(benzimidazole)(nitrato)silver(I) complexes: Synthesis, catalytic activities, and biological evaluation 三（苯并咪唑）（硝基）银(I)配合物：合成、催化活性和生物学评价

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-02 DOI: 10.1016/j.molstruc.2026.145537

Lamia Boubakri , Wissem Hallab , Hüseyin Karci , Anis Attour , Muhammed Dündar , İlknur Özdemir , Nevin Gürbüz , Ahmet Koç , İsmail Özdemir , Houcine Naïli , Harald Kelm , Naceur Hamdi

In this study new N-alkylbenzimidazole derivatives 1a-e and their related tris(benzimidazole)(nitrato)silver(I) complexes 2a-e were prepared and characterized by FT-IR, ¹H,¹³C{1H} NMR spectroscopy, and elemental analysis, which support the proposed structures. Further confirmations of structural details were provided by a single-crystal X-ray. A single crystal of tris(N‐alkylbenzimidazole)(nitrato)silver(I) 2e shows that the coordination geometry around Ag slightly distorted tetrahedral geometry. Further, the synthesized compounds were evaluated for their antimicrobial activities against bacteria Escherichia coli, P. aeruginosa, S. aureus, and the fungal strains C. albicans and C. glabrata. The results indicated that the activity shown by the tested compounds, especially against Gram-negative bacteria, is valuable for the development of new treatment options against these microorganisms. Especially, the drug development potential of N-alkyl-5,6-dimethylbenzimdazole 1b and complexes 2b, 2c, and 2e showing the highest antimicrobial activity. Also, the alkylbenzimidazole substituent 1b and 1e and the Tris(1‐alkylbenzimidazole)silver(I) 2c showed remarkable activity against fungi strains. Complexes 2a, 2b, 2c, 2d, and 2e also showed high cytotoxicity. The synthesized complexes demonstrated higher cytotoxicity relative to Cisplatin across all tested cell lines. Furthemore, a mild catalytic protocol for benzaldehyde, amine, and phenylacetylene coupling (A³-coupling) allows for the selective synthesis of propargyl amines using N-alkylbenzimidazole silver(I) nitrate catalysts with conversion of 100 %. The present approach is environmentally benign and water is generated as the sole by product.

本研究制备了新的n -烷基苯并咪唑衍生物1a-e及其相关的三（苯并咪唑）（硝基）银(I)配合物2a-e，并通过FT-IR、1H、13C{1H} NMR和元素分析对其结构进行了表征。单晶x射线进一步证实了结构细节。三（N‐烷基苯并咪唑）（硝酸）银(I) 2e的单晶表明，银周围的配位几何结构略微扭曲了四面体几何。此外，合成的化合物对大肠杆菌、铜绿假单胞菌、金黄色葡萄球菌以及真菌菌株白色念珠菌和光秃念珠菌的抑菌活性进行了评价。结果表明，所测试的化合物所显示的活性，特别是对革兰氏阴性菌的活性，对开发针对这些微生物的新治疗方案有价值。其中，n -烷基-5,6-二甲基苯并唑1b及其配合物2b、2c和2e抗菌活性最高，具有开发潜力。此外，烷基苯并咪唑取代基1b和1e以及Tris（1‐烷基苯并咪唑）银(I) 2c对真菌具有显著的抑制作用。配合物2a、2b、2c、2d和2e也显示出高的细胞毒性。在所测试的所有细胞系中，合成的复合物显示出比顺铂更高的细胞毒性。此外，苯甲醛、胺和苯乙炔偶联（a3偶联）的温和催化方案允许使用n -烷基苯并咪唑银(I)硝酸催化剂选择性合成丙炔胺，转化率为100%。目前的方法对环境无害，水是唯一的副产品。

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引用次数: 0

A triazolopyrimidine Ag(I) coordination polymer: From solid-state characterization to bioapplication 三唑嘧啶银(I)配位聚合物：从固态表征到生物应用

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-01 DOI: 10.1016/j.molstruc.2026.145557

Beata Barszcz , Adam W. Augustyniak , Simona Galli , Joanna Trzcińska-Wencel , Patrycja Golińska , Katarzyna Roszek , Weronika Bodylska-Maj , Marzena Fandzloch

The Ag(I) coordination polymer [Ag(mtpO)]_n, containing the purine analog 1,2,4-triazolo[1,5-a]pyrimidin-7(4H)-one (HmtpO) in its anionic form, has been synthesized and characterized in the solid state as per its thermal behaviour and spectroscopic properties, combining infrared, Raman, diffuse reflectance, and photoluminescence spectroscopy. Stability monitoring under simulated physiological conditions (DPBS, pH = 7.4, T = 37°C) indicated a gradual and limited release of Ag⁺ ions, with their concentration increasing from 0.44 ppm after 1 h to 0.54 ppm after 7 days, thereby supporting the high water stability of [Ag(mtpO)]ₙ and its potential for controlled Ag⁺ delivery. In view of its potential future applications in the treatment of microbial infections, [Ag(mtpO)]_n was screened for in vitro cytotoxicity against a human dermal fibroblast (HDF) cell line. Importantly, the gradual release of Ag⁺ ions resulted in a lack of toxicity of the coordination polymer up to a concentration of 100 μg mL⁻¹ after 24 h treatment of normal cells. [Ag(mtpO)]_n was then tested for antimicrobial activity against bacteria (Escherichia coli ATCC 25922, Klebsiella pneumoniae ATCC 700603, Pseudomonas aeruginosa ATCC 10145, Staphylococcus aureus ATCC 25923) and yeast (Candida albicans ATCC 10231) strains, in comparison with HmtpO and the known antibacterial agent AgNO₃. Finally, the bioapplication studies of [Ag(mtpO)]_n were further extended to determine the inhibition of biofilm formation using the crystal violet assay.

以阴离子形式合成了含有嘌呤类似物1,2,4-三唑[1,5-a]嘧啶-7(4H)- 1 （HmtpO）的Ag(I)配位聚合物[Ag(mtpO)]n，并结合红外、拉曼、漫反射和光致发光光谱对其热行为和光谱性质进行了固态表征。在模拟生理条件（DPBS, pH = 7.4, T = 37℃）下的稳定性监测表明，Ag+离子的释放是缓慢而有限的，其浓度在1 h后从0.44 ppm增加到7天后的0.54 ppm，从而支持了[Ag(mtpO)]的高水稳定性及其控制Ag+的潜力。考虑到[Ag(mtpO)]n在治疗微生物感染方面的潜在应用前景，我们对[Ag(mtpO)]n进行了体外对人真皮成纤维细胞（HDF）细胞系的细胞毒性筛选。重要的是，在正常细胞处理24小时后，Ag+离子的逐渐释放导致配位聚合物在100 μg mL−1浓度下缺乏毒性。[Ag(mtpO)]n与已知抗菌剂AgNO3和HmtpO比较，检测其对细菌（大肠杆菌ATCC 25922、肺炎克雷伯菌ATCC 700603、铜绿假单胞菌ATCC 10145、金黄色葡萄球菌ATCC 25923）和酵母（白色念珠菌ATCC 10231）的抑菌活性。最后，进一步扩展了[Ag(mtpO)]n的生物应用研究，利用结晶紫法确定其对生物膜形成的抑制作用。

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引用次数: 0

Water and thermal stability Eu-MOF for highly selectively sensing Fe3+ ions and phosphor-converted LED 高选择性感应Fe3+离子和磷转换LED的水和热稳定性Eu-MOF

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-05 DOI: 10.1016/j.molstruc.2026.145596

Jing Li , Xiao-Liang Yang , Jia-Chen Liu , Xin-Ci Wu , Xiao-Tian Wei , Ya-Pan Wu , Xiao-Gang Yang

Lanthanide metal–organic frameworks (Ln-MOFs) are widely recognized as excellent photo-functional materials, primarily owing to their bright emission, long luminescence lifetime, narrow and line-like emission. However, the urgent issues of water stability and thermal quenching still pose formidable challenges. Herein, one novel Ln-MOF [Eu2(CPIA)3(2,2′-bipy)(H2O)3]∙2H2O (Eu-MOF) can be facilely synthesized by the mixture of Eu2O3, (3-(3-carboxyphenyl) isonicotinic acid (H2CPIA) and 2,2′-bipyridine (2,2′-bipy) under hydrothermal conditions. It has a 3D porous framework with two kinds of channels being occupied by the 2,2′-bipy and uncoordinated pyridine rings of CPIA ligands. The water and thermal stability measurements exhibit that the Eu-MOF can maintain 95.50% and 80.05% of its initial luminescent intensity after remaining socked in water for 20 days and being heated to 150 °C, respectively. These physicochemical stability ensure it ideal candidate applied in the detection/recognition of Fe3+ ions, and solid-state lighting.

镧系金属有机骨架（mn - mofs）因其发光明亮、发光寿命长、发光窄且呈线状而被广泛认为是一种优异的光功能材料。然而，水稳定性和热猝灭问题仍然是亟待解决的难题。以Eu2O3、(3-（3-羧基苯基）异烟酸（H2CPIA）和2,2′-联吡啶（2,2′-bipy）为原料，在水热条件下可方便地合成一种新型Ln-MOF [Eu2(CPIA)3(2,2′-bipy)(H2O)3]∙2H2O （Eu-MOF）。CPIA配体的2,2 ' -bipy和不配位吡啶环占据了两种通道，具有三维多孔框架。水稳定性和热稳定性测试表明，在水中浸泡20天，加热至150℃后，eum - mof的发光强度分别保持在初始发光强度的95.50%和80.05%。这些物理化学稳定性使其成为Fe3+离子检测/识别和固态照明的理想候选材料。

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引用次数: 0

Reactivity and antimicrobial evaluation of Co(II)-N2O2 Schiff base complexes with N-Heterocycles: Spectroscopic and DFT analysis n -杂环Co(II)-N2O2希夫碱配合物的反应性和抗菌评价：光谱和DFT分析

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-02 DOI: 10.1016/j.molstruc.2026.145547

Manoj Kumar , Atresh K. Singh , Deepika Singh , Pradeep K. Rao , Satyam Singh

Two cobalt(II) complexes, [Co(L^1,2)(H₂O)₂] (C1&C2), were synthesized when Co(NO₂)₂·6H₂O reacted with Schiff base ligands derived from 5-chloro-2-hydroxybenzaldehyde and 1,2-diaminobenzene (H₂L²) or 1,2-diaminopropane (H₂L²). Further coordination of C1 and C2 with N-heterocycle ligands (L’) such as pyridine, imidazole, and benzimidazole yielded mixed-ligand complexes [Co(L^1,2)(L’)₂] (C3–C8). FT-IR spectra confirmed coordination through azomethine-N and phenolic-O atoms, whereas UV–Vis spectra supported a high-spin d⁷ octahedral configuration. Magnetic data indicated paramagnetic Co(II) centers in an octahedral environment. DFT analyses (C1–C4) revealed distorted octahedral geometries, and spin density analysis confirms high-spin Co(II) complexes with three unpaired electrons mainly localized on the metal centre. Topological analyses (NCI, RDG, ELF, LOL) supported the presence of strong hydrogen bonding, steric hindrance, and electron delocalization, consistent with experimental results. Antimicrobial studies showed that complexes C1 and C2 exhibited significantly enhanced antibacterial activity (inhibition zones: 17–24 mm), particularly against Bacillus anthracis and Escherichia coli, compared to their parent ligands. Moreover, while the Schiff bases displayed weak antifungal activity, their cobalt(II) complexes exhibited markedly improved efficacy, with C1 demonstrating the highest antifungal potential. These findings suggest that cobalt(II) Schiff base complexes are promising candidates for antimicrobial applications.

用Co(NO2)2·6H2O与5-氯-2-羟基苯甲醛和1,2-二氨基苯（H2L2）或1,2-二氨基丙烷（H2L2）衍生的希夫碱配体反应，合成了两个钴（II）配合物[Co(L1,2)(H2O)2] （C1&C2）。C1和C2与n -杂环配体（L′）如吡啶、咪唑和苯并咪唑进一步配位，得到混合配体配合物[Co(L1,2)（L′）2]（C3-C8）。FT-IR光谱证实了偶氮胺- n和酚- o原子的配位，而UV-Vis光谱支持高自旋d7八面体构型。磁数据表明Co（II）中心在八面体环境中呈顺磁性。DFT分析（C1-C4）显示了扭曲的八面体几何形状，自旋密度分析证实了高自旋Co（II）配合物具有三个未配对电子，主要定位在金属中心。拓扑分析（NCI， RDG， ELF， LOL）支持存在强氢键，空间位阻和电子离域，与实验结果一致。抗菌研究表明，与亲本配体相比，配合物C1和C2表现出显著增强的抗菌活性（抑制区：17-24 mm），特别是对炭疽芽孢杆菌和大肠杆菌。此外，虽然希夫碱的抗真菌活性较弱，但其钴（II）配合物的抗真菌活性明显提高，其中C1显示出最高的抗真菌潜力。这些发现表明钴（II）希夫碱配合物是抗菌应用的有希望的候选者。

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引用次数: 0

Borondifluoride engineered polarity-sensitive fluorescent probe for monitoring lipid droplet in cells and plants 二氟化硼工程极性敏感荧光探针用于监测细胞和植物中的脂滴

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-01-30 DOI: 10.1016/j.molstruc.2026.145514

Dandan Li , Yingkun Liu , Lin Wang , Juan Lin , Junfeng Li , Aoxiang Feng , Fan Yang , Bo Zhang , Zhihong Xu , Jian-Yong Wang

Lipid droplets (LDs) are central to the pathogenesis of diverse metabolic disorders. Tumor cells frequently accumulate elevated levels of these neutral-lipid reservoirs as an energy supply. To visualize this hallmark, a fluorine-boron complexed dipyrromethene (BODIPY) derivative fluorescent probe, HBTOMe-BF₂, was designed and developed. The probe combines excellent photostability and a high fluorescence quantum yield with a large, strictly linear spectral response to solvent polarity (R²>0.95), enabling accurate reporting of micro-environmental changes in living cells. Moreover, HBTOMe-BF₂ selectively targets lipid droplets; we successfully employed it for imaging neutral lipids in cells and for visualizing lipid reservoirs in plant tissues. This work provides a robust tool for real-time tracking of lipid-droplet dynamics and offers new opportunities for deciphering lipid-related cellular processes.

脂滴（ld）是多种代谢紊乱的发病机制的核心。肿瘤细胞经常积累高水平的这些中性脂质储存库作为能量供应。为了可视化这一标志，设计并开发了一种氟硼络合二吡咯甲烷（BODIPY）衍生物荧光探针HBTOMe-BF2。该探针结合了优异的光稳定性和高荧光量子产率，对溶剂极性有很大的严格线性光谱响应（R2>0.95），能够准确报告活细胞中的微环境变化。HBTOMe-BF2选择性靶向脂滴；我们成功地利用它成像中性脂在细胞和可视化脂库在植物组织。这项工作为实时跟踪脂滴动力学提供了一个强大的工具，并为破译脂相关的细胞过程提供了新的机会。

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引用次数: 0

Diastereoselective synthesis of dispiro[acenaphthylene-1,3′-pyrrolo[2,1-a] isoquinoline-1′,3′'-indole] derivatives via addition reaction of azomethine ylides with (Z)-3-benzylidene- scaffolds 偶氮亚甲基酰基与(Z)-3-苄基支架加成反应合成二苯基萘-1,3′-吡咯[2,1-a]异喹啉-1′，3′-吲哚]衍生物

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-07 DOI: 10.1016/j.molstruc.2026.145609

Goutam Sinha , Supratim Das , Supriyo Halder , Chhanda Mukhopadhyay

A series of new dispiro[acenaphthylene-1,3′-pyrrolo[2,1-a]isoquinoline-1′,3′'-indole]-2,2′'(1′'H)-dione derivatives have been synthesized using acenapthaquinone, (Z)-3-benzylidene-1-phenyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione derivative and 1,2,3,4-tetrahydroisoquinoline (THIQ) derivatives. The diastereoselective synthesis of this spiropyrrolo[2,1-a]isoquinoline-oxindole skeleton consist of two steps. First step is the simple Knoevenegal condensation between 3,5,6,7-tetrahydro-1H-indole-2,4-dione and aromatic aldehyde followed by the second step being the addition of (Z)-3-benzylidene-1-phenyl-3,5,6,7-tetrahydro-1H-indole-2,4-dione with azomethine ylide to produce the final product. ¹H and ¹³C NMR spectroscopy and single-crystal analysis demonstrated the diastereoselective synthesis of spiropyrrolo[2,1-a]isoquinoline-oxindole skeleton.

以阿塞萘醌、(Z)-3-苄基-1-苯基-3,5,6,7-四氢- 1h -吲哚-2,4-四氢异喹啉衍生物和1,2,3,4-四氢异喹啉（THIQ）衍生物为原料，合成了一系列新的醌类[苊-1,3 '-吡咯[2,1- A]异喹啉-1 ',3 ' '-吲哚]-2,2 '(1 'H)-二酮衍生物。该螺旋吡咯[2,1-a]异喹啉-氧吲哚骨架的非对映选择性合成包括两个步骤。第一步是3,5,6,7-四氢- 1h -吲哚-2,4-二酮与芳醛之间的简单Knoevenegal缩合反应，第二步是(Z)-3-苄基-1-苯基-3,5,6,7-四氢- 1h -吲哚-2,4-二酮与亚甲酰基的加成反应生成最终产物。1H和13C核磁共振波谱和单晶分析证实了螺吡咯[2,1-a]异喹啉-氧吲哚骨架的非对映选择性合成。

引用次数: 0

Terahertz vibrational analysis and dehydration dynamics of creatine and its monohydrate 肌酸及其一水化合物的太赫兹振动分析及脱水动力学

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-09 DOI: 10.1016/j.molstruc.2026.145626

Haifeng Chen , Yongqi Jiang , Xingfeng Yang , Hanhengye Zou , Zhengqi Zha , Yonggui Zha , Zhenqi Zhu

Crystalline water molecules are crucial in defining the properties of solid hydrates. The dehydration of hydrates is accompanied by changes in crystal form, which significantly affects their pharmaceutical properties. Creatine monohydrate (CMH) is a typical hydrate system, but the lattice dynamics during dehydration process remains unclear. This study systematically investigates the terahertz (THz) vibration characteristics of creatine (Cr) and its monohydrate. Combined with density functional theory (DFT), it is revealed that the absorption peak at 1.99 THz originates from the molecular framework vibration of Cr, whereas the peak at 2.28 THz is attributed to the hydrogen bonds vibration mediated by crystalline water. By monitoring the spectral evolution during isothermal dehydration, we found that structural relaxation persists in the dehydration product even after the crystal phase transition is complete. The results indicate that THz spectroscopy can sensitively reflect changes in hydration state, providing a new perspective for understanding the microscopic mechanism and quality monitoring.

结晶水分子对确定固体水合物的性质至关重要。水合物的脱水伴随着晶体形态的变化，这显著影响了它们的药性。一水肌酸（CMH）是一种典型的水合体系，但其脱水过程中的晶格动力学尚不清楚。本研究系统地研究了肌酸（Cr）及其一水合物的太赫兹振动特性。结合密度泛函理论（DFT）发现，1.99 THz处的吸收峰来自于Cr的分子框架振动，而2.28 THz处的吸收峰来自于结晶水介导的氢键振动。通过对等温脱水过程中光谱演化的监测，我们发现即使在晶体相变完成后，脱水产物中仍然存在结构弛豫。结果表明，太赫兹光谱可以灵敏地反映水化状态的变化，为理解水化机理和质量监测提供了新的视角。

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引用次数: 0

Coordination architectures and substituent-dependent photophysical behavior of Zn(II) complexes with tridentate ONO Schiff base ligands 三齿ONO席夫碱配体Zn（II）配合物的配位结构和取代基依赖的光物理行为

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-08 DOI: 10.1016/j.molstruc.2026.145613

Ali Pazoki , Aria Tajally , Sudabeh Shokrollahi , Ahmad Amiri , Farzaneh Fadaei-Tirani , Zahra Emadi

Three Zn(II) complexes, [Zn(L_B)(N₃)]_n (1), [Zn(L_N)₂] (2), and [Zn(L_N)(C₂H₄N₄)]_n (3) were synthesized using two tridentate O,N,O-donor Schiff base ligands: H₂L_B (4‑bromo-2-(((1‑hydroxy-2-methylpropan-2-yl)imino)methyl)phenol) and H₂L_N (2-(((1‑hydroxy-2-methylpropan-2-yl)imino)methyl)-4-nitrophenol). The structures of the complexes were elucidated by FT-IR and UV–Vis spectroscopy, as well as single crystal X-ray diffraction analysis. Two tridentate O,N,O-donor Schiff base ligands, H₂L_B (4‑bromo derivative) and H₂L_N (4-nitro derivative), were designed to explore the substituent-dependent structural and photophysical behavior of Zn(II) complexes. Three new complexes ([Zn(L_B)(N₃)]ₙ (1), [Zn(L_N)₂] (2), and [Zn(LN)(C₂H₄N₄)]_n (3)) were synthesized and structurally characterized by FT-IR, UV–Vis spectroscopy, and single-crystal X-ray diffraction. Complex 1 forms a one-dimensional azide-bridged coordination polymer with a distorted trigonal-bipyramidal geometry, whereas 2 and 3 exhibit octahedral and square-pyramidal geometries, respectively. Photophysical investigations revealed a strong substituent effect: the bromo‑substituted complex 1 shows intense ligand-centered emission (λ_em = 448 nm) attributed to a chelation-enhanced fluorescence (CHEF) mechanism, while the nitro-substituted complexes 2 and 3 undergo pronounced fluorescence quenching via intramolecular charge transfer. TD-DFT analyses supported experimental observations, indicating that electron-withdrawing substituents localize the LUMO on the NO₂ group, favoring non-radiative relaxation. These findings demonstrate a clear structure-property relationship in Zn(II) Schiff base systems and highlight their potential as tunable platforms for designing photoluminescent coordination materials.

以两种三羧基希夫碱配体H2LB（4 -溴-2-（（1 -羟基-2-甲基丙烷-2-基）亚氨基）甲基）苯酚和H2LN（2-（（1 -羟基-2-甲基丙烷-2-基）亚氨基）甲基）-4-硝基苯酚为原料合成了[Zn(LB)(N3)]n (1), [Zn(LN)2] (2)]n (3)] Zn(LN)(C2H4N4)]n(3)。通过红外光谱、紫外-可见光谱和单晶x射线衍射分析对配合物的结构进行了表征。设计了两种三齿O，N，O给体希夫碱配体H2LB（4-溴衍生物）和H2LN（4-硝基衍生物），以探索Zn（II）配合物的取代基依赖结构和光物理行为。合成了三个新的配合物[Zn(LB)(N3)] n(1)、[Zn(LN)2](2)和[Zn(LN)(C2H4N4)]n(3)，并用红外光谱、紫外可见光谱和单晶x射线衍射对其进行了结构表征。配合物1形成一维叠氮化物桥接配位聚合物，具有扭曲的三角-双锥体几何形状，而配合物2和3分别具有八面体和方锥体几何形状。光物理研究发现了强取代基效应：溴取代配合物1表现出强烈的配体中心发射（λem = 448 nm），这是由于螯合增强荧光（CHEF）机制，而氮取代配合物2和3则通过分子内电荷转移发生了明显的荧光猝灭。TD-DFT分析支持实验观察，表明吸电子取代基将LUMO定位在NO2基团上，有利于非辐射弛豫。这些发现证明了Zn（II）希夫碱体系中明确的结构-性能关系，并突出了它们作为设计光致发光配位材料的可调平台的潜力。

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引用次数: 0

The impact of supramolecular ordering on the thermotropic behavior of asymmetrical azomethine liquid crystals 超分子有序对不对称亚甲基液晶热致性的影响

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-02-06 DOI: 10.1016/j.molstruc.2026.145605

Manuela Maria Iftime, Ramona Lungu, Dana Bejan, Sergiu Shova

The paper reports the impact of positional isomerism on the thermotropic behavior of two asymmetrical azomethines bearing a chlorine substituent and a flexible butyl chain. The isomers were synthesized via acid-catalyzed condensation and structurally characterized by FTIR, NMR, UV-vis spectroscopy, and single-crystal X-ray diffraction (SC-XRD). Thermal investigations using TGA, DSC, and POM revealed that the compounds exhibit enantiotropic or monotropic liquid crystalline behavior, forming Smectic A and Smectic B mesophases during cooling. It was demonstrated that the orientation of the imine linkage significantly influences the conjugation degree of the rigid core and the strength of intermolecular forces. Specifically, the isomer with more extended conjugation stabilizes the higher-ordered S_B phase, while conformational disorder in the flexible chains, favors the lower-ordered S_A phase.

本文报道了位置异构对含氯取代基和柔性丁基链的两种不对称偶氮亚胺的热致性的影响。采用酸催化缩合的方法合成了该异构体，并用FTIR、NMR、UV-vis光谱和单晶x射线衍射（SC-XRD）对其进行了结构表征。热分析（TGA， DSC和POM）表明，化合物表现出对映性或单向液晶行为，在冷却过程中形成Smectic A和Smectic B中间相。结果表明，亚胺键的取向对刚性核的共轭度和分子间力的强度有显著影响。具体来说，具有更广泛共轭的异构体稳定了高阶的SB相，而柔性链中的构象紊乱有利于低阶的SA相。

引用次数: 0

Non-covalent immobilization of lanthanum phthalocyanine on graphene oxide: Structural, spectroscopic, and thermal characterization 酞菁镧在氧化石墨烯上的非共价固定化：结构、光谱和热表征

IF 4.7 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Structure

Pub Date : 2026-05-15 Epub Date: 2026-01-26 DOI: 10.1016/j.molstruc.2026.145497

Beyza Cabir

A lanthanum phthalocyanine–graphene oxide (LaPc–GO) nanohybrid was prepared via a non-covalent immobilization strategy and systematically characterized to elucidate its structural, spectroscopic, morphological, and thermal properties. The effective integration of the LaPc macrocycle onto the graphene oxide surface was examined using UV–Vis, FT-IR, Raman, XRD, XPS, SEM–EDX, and TG–DTA techniques. The spectroscopic results indicate that the intrinsic electronic and vibrational characteristics of LaPc are preserved after hybrid formation, while subtle band shifts and intensity variations suggest strong interfacial interactions with the GO surface. Structural and morphological analyses reveal a homogeneous dispersion of LaPc on the graphene oxide sheets without noticeable phase segregation or aggregation. Thermal analysis further demonstrates that the LaPc–GO nanohybrid exhibits enhanced thermal stability compared to pristine graphene oxide, as evidenced by increased decomposition temperatures and higher residual mass. These findings confirm the structural integrity and interfacial coupling within the LaPc–GO nanohybrid and highlight its potential for applications requiring thermally stable and π-conjugated functional materials.

通过非共价固定策略制备了酞菁镧-氧化石墨烯（LaPc-GO）纳米杂化物，并对其结构、光谱、形态和热性能进行了系统表征。利用UV-Vis、FT-IR、Raman、XRD、XPS、SEM-EDX和TG-DTA技术研究了LaPc大环在氧化石墨烯表面的有效集成。光谱结果表明，杂化形成后，LaPc的固有电子和振动特性得以保留，而细微的带移和强度变化表明其与GO表面存在强烈的界面相互作用。结构和形态分析表明，LaPc在氧化石墨烯片上均匀分散，没有明显的相偏析或聚集。热分析进一步表明，与原始氧化石墨烯相比，LaPc-GO纳米杂化物表现出更高的热稳定性，这可以通过分解温度的提高和残余质量的提高来证明。这些发现证实了LaPc-GO纳米杂化材料的结构完整性和界面耦合性，并突出了其在热稳定和π共轭功能材料方面的应用潜力。

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引用次数: 0