Journal of Molecular Structure最新文献_第9页

High-performance twisted ether-free polymer based anion exchange membranes with crown ether units 具有冠醚单元的高性能无扭醚聚合物阴离子交换膜

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-28 DOI: 10.1016/j.molstruc.2025.144192

Shiwen Zhang, Yang Zhang, Fan Zhang, Lulu Wang, Lingzhi Xiong, Shuanglong Xiao, Shaoji Wang, Jilin Wang

{"title":"High-performance twisted ether-free polymer based anion exchange membranes with crown ether units","authors":"Shiwen Zhang, Yang Zhang, Fan Zhang, Lulu Wang, Lingzhi Xiong, Shuanglong Xiao, Shaoji Wang, Jilin Wang","doi":"10.1016/j.molstruc.2025.144192","DOIUrl":"10.1016/j.molstruc.2025.144192","url":null,"abstract":"<div><div>Crown ether, as a hydrophilic group, is capable of forming complexes with metal cations and serves as a key component for constructing supramolecular assemblies. This functionality allows it to dynamically capture anchor points, enhance ion aggregation, and improve the hydroxide conductivity. However, the high hydrophilicity of crown ether can lead to excessive swelling, which limits its application. Therefore, this study designs ether-free AEMs containing crown ether, m-terphenyls and piperidine through superacid-catalyzed synthesis, and are used in fuel cells. PMDTP-15 not only achieves efficient conduction of OH<sup>−</sup> (130.7 mS·cm<sup>−1</sup>, 80 °C), but also effectively limits the swelling of the membrane (19.1 %, 80 °C) and exhibits excellent alkali stability (after being immersed in 1 M NaOH solution for 1680 h, the conductivity remained 95.34 %, and the mechanical properties decreased by 1.13 %) due to the high hydrophilicity and m-terphenyl torque structure of the crown ether structure. In addition, the peak power density of a single PMDTP-15 cell can reach 1043 mW·cm<sup>−2</sup>, and the voltage can maintain 90 % of the original performance after 120 h.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144192"},"PeriodicalIF":4.7,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222872","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Molecular structure and interactions in carrageenan-gelatin complexes: A combined computational and experimental study 卡拉胶-明胶配合物的分子结构和相互作用：计算与实验相结合的研究

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144185

Elena Ermakova, Polina Skvortsova, Yuriy Zuev

{"title":"Molecular structure and interactions in carrageenan-gelatin complexes: A combined computational and experimental study","authors":"Elena Ermakova, Polina Skvortsova, Yuriy Zuev","doi":"10.1016/j.molstruc.2025.144185","DOIUrl":"10.1016/j.molstruc.2025.144185","url":null,"abstract":"<div><div>Gelatin, a biopolymer derived from collagen, is extensively employed in biomedical and food applications due to its biocompatibility and gel-forming properties. However, its physicochemical behavior is highly dependent on structural state, being a function of amino acid composition, molecular weight distribution, and processing conditions. The formation of polyelectrolyte complexes with polysaccharides, such as carrageenans, can significantly alter gelatin’s conformational stability and functional performance. In this work, we investigated the interactions between fish gelatin and sulfated polysaccharides carrageenans (κ-, ι-, and λ-types) at the molecular level using integrated computational and experimental approaches. Molecular docking and molecular dynamics simulations were applied to analyze the effect of carrageenan type, length, and charge on the structure and stability of polysaccharide-gelatin complexes, as well as on the dynamics and stability of gelatin molecule at acidic and neutral pH. This paper presents the first systematic comparison of the interaction of fish gelatin with all three types of carrageenans (k-, k- and λ-) at the molecular level and shows for the first time that carrageenans can form complexes with gelatin molecules of different stoichiometry (1:1, 1:2 and 1:3 carrageenan: gelatin). The complementary zeta potential analysis confirmed the pH-dependent charge neutralization upon complexation, supporting the MD-predicted electrostatic-driven association. Scanning electron microscopy demonstrated microstructural reorganization in composite gels as a result of strong carrageenan-gelatin interaction. These findings have highlighted the critical role of molecular structure and electrostatic complementarity in gelatin-carrageenan hydrogels and contribute to the rational design of gelatin-based gel systems with desired properties.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144185"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Greener approach for the synthesis of Isoxazole Derivatives as dual antibacterial and antioxidant agents 异恶唑衍生物抗菌抗氧化的绿色合成方法

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144174

Sukhmeet Kaur , Jasneet Kaur , Kirandeep Kaur , Omish Sethi , Ashwani Kumar Sood , Talwinder Kaur

{"title":"Greener approach for the synthesis of Isoxazole Derivatives as dual antibacterial and antioxidant agents","authors":"Sukhmeet Kaur , Jasneet Kaur , Kirandeep Kaur , Omish Sethi , Ashwani Kumar Sood , Talwinder Kaur","doi":"10.1016/j.molstruc.2025.144174","DOIUrl":"10.1016/j.molstruc.2025.144174","url":null,"abstract":"<div><div>In this study, a series of 3,5-dimethyl-4-nitroisoxazole derivatives (<strong>3a</strong>–<strong>3n</strong>) were synthesized and their antibacterial, antioxidant, and molecular docking profiles were evaluated to explore their potential as therapeutic agents. The compounds were synthesized efficiently using microwave-assisted reactions with ethanol as the solvent and piperidine as the base. The characterization of the synthesized compounds was achieved through various spectroscopic methods including <sup>1</sup>H NMR, <sup>13</sup>C NMR, and HRMS techniques, providing detailed structural insights. The antibacterial screening (agar diffusion) showed that compound <strong>3m</strong> exhibited the highest inhibition zones (18 mm against <em>S. aureus</em>, 15 mm against <em>K. pneumoniae</em>) comparable to tetracycline, followed by <strong>3a</strong> (15 mm and 17 mm) and <strong>3<em>g</em></strong> (14 mm and 13 mm). The minimum inhibitory concentration (MIC) assays confirmed that <strong>3m</strong> is the most potent (3.125 µg/mL against <em>S. aureus</em> and 6.25 µg/mL against <em>K. pneumoniae</em>), while <strong>3<em>g</em></strong> and <strong>3a</strong> showed MICs of 6.25–12.5 µg/mL. The antioxidant activity (DPPH assay) revealed that moderate radical scavenging for <strong>3k</strong> (IC₅₀ = 371.9 µg/mL) and <strong>3m</strong> (IC₅₀ = 388.9 µg/mL), whereas most derivatives were weak or inactive. Furthermore, the molecular docking studies supported antibacterial and antioxidant activity through stable binding with bacterial (<em>S. aureus</em>) and peroxidase enzymes. Additionally, the ADME predictions indicated high oral absorption (>90 %), no Lipinski’s rule violations, moderate metabolic stability (1–2 reactions), and safe BBB permeability (−1.865 to −0.621 nm s⁻¹).</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144174"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Synthesis, structural characterization and computational DFT studies, vibrational dynamics and Hirshfeld surface analysis of tert-butyl (4-fluoro-2-nitrophenyl) carbamate and di-tert-butyl (4-fluoro-2-nitrophenyl) iminodicarbonate 氨基甲酸叔丁基（4-氟-2-硝基苯基）和亚氨基二碳酸二叔丁基（4-氟-2-硝基苯基）的合成、结构表征和计算DFT研究、振动动力学和Hirshfeld表面分析

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144165

Longxie Wei , Guigui Yan , Changzhuan Li , Zhichao Yang , Zhixu Zhou , Chunshen Zhao , Chun Ji

{"title":"Synthesis, structural characterization and computational DFT studies, vibrational dynamics and Hirshfeld surface analysis of tert-butyl (4-fluoro-2-nitrophenyl) carbamate and di-tert-butyl (4-fluoro-2-nitrophenyl) iminodicarbonate","authors":"Longxie Wei , Guigui Yan , Changzhuan Li , Zhichao Yang , Zhixu Zhou , Chunshen Zhao , Chun Ji","doi":"10.1016/j.molstruc.2025.144165","DOIUrl":"10.1016/j.molstruc.2025.144165","url":null,"abstract":"<div><div>In this paper, <em>tert</em>-butyl (4-fluoro-2-nitrophenyl) carbamate and di-<em>tert</em>-butyl (4-fluoro-2-nitrophenyl) iminodicarbonate are synthesized. Single crystals of both compounds were obtained, their structures were characterized by <sup>1</sup>H/<sup>13</sup>C NMR, FT-IR spectroscopy, and HRMS, and at the same time, single-crystal X-ray diffraction analysis confirmed the molecular structure of the target compounds. Complementary DFT calculations at the B3LYP/6–311+G(2d, p) level further confirmed this structure and predicted electronic properties. The frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) surfaces were systematically investigated for both compounds, revealing distinct electronic features, Hirshfeld surface analysis was also performed. The DFT-optimized structure closely matched the experimental data, and obtained the physicochemical properties of the synthesized compound.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1350 ","pages":"Article 144165"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222473","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Green synthesis of novel amino acid-coupled 1, 2, 4-triazoles derivatives using lemon juice as a green catalyst: Potential antiproliferative, antimicrobial, DFT computation and molecular docking analysis 以柠檬汁为绿色催化剂的新型氨基酸偶联1,2,4 -三唑衍生物的绿色合成：潜在的抗增殖、抗菌、DFT计算和分子对接分析

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144187

G. Venkatesh , Khayala Mammadova , P. Vennila , J.N. Cheerlin Mishma , R. Premkumar , S. Kaya

{"title":"Green synthesis of novel amino acid-coupled 1, 2, 4-triazoles derivatives using lemon juice as a green catalyst: Potential antiproliferative, antimicrobial, DFT computation and molecular docking analysis","authors":"G. Venkatesh , Khayala Mammadova , P. Vennila , J.N. Cheerlin Mishma , R. Premkumar , S. Kaya","doi":"10.1016/j.molstruc.2025.144187","DOIUrl":"10.1016/j.molstruc.2025.144187","url":null,"abstract":"<div><div>Novel triazole amino acid derivatives (BTPC, CTPC, and NTPC) were synthesized in one-pot reactions and characterized with NMR, UV-Vis, and FT-IR spectroscopy. The synthesized compound chemical structure was optimized using the Density Functional Theory (DFT) B3LYP/6-311++G(d,p) basis set. The Multiwfn program was employed for topological studies such as ELF, LOL, ALIE, RDG, and ALIE (reactive sites of non-covalent interactions). The NBO analysis reveals inter and intra-molecular bond properties. The compounds' antiproliferative activity was tested against MCF-7 and HepG2 human cancer cell lines using the MTT assay. Among the compounds evaluated, NTPC demonstrated the lowest IC<sub>50</sub> values for both MCF-7 (4.92 ± 0.78 μM) and HepG2 (6.84 ± 0.81 μM) cell lines, signifying the most cytotoxic effectiveness. The antibacterial properties of the BTPC, CTPC, and NTPC compounds were tested against <em>B. subtilis, S. aureus, E. coli</em>, and <em>P. aeruginosa</em>. NTPC demonstrated the most significant antibacterial activity, with inhibition zones of 23.9 mm against <em>S.aureus</em> and 22.1 mm against <em>B.subtilis</em>. Molecular docking studies confirmed that BTPC has a higher binding affinity for both the breast cancer-associated estrogen receptor (PDB ID: <span><span>3ERT</span><svg><path></path></svg></span>) and the liver cancer-associated EGFR kinase (PDB ID: <span><span>5UGB</span><svg><path></path></svg></span>) than the other tested compounds CTPC, NTPC, and the reference drugs fluorouracil and sorafenib.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144187"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222870","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Fine tuning of the spectroscopic properties of semiconductor CdSe nanorings by size 半导体碲化镉纳米片光谱特性的尺寸微调

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144127

Piotr Zemojtel, Bartlomiej Cichy, Wieslaw Strek

引用次数: 0

Bis-Schiff bases as potent antidiabetic agents: Synthesis, enzyme inhibition, molecular docking and dynamic simulations Bis-Schiff碱作为有效的抗糖尿病药物：合成、酶抑制、分子对接和动态模拟

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144173

Aftab Alam , Gul Badshah , Muhammad Ayaz , Zainab , Ahmed A. Elhenawy , Imtiaz Ahmad , Syed Adnan Ali Shah , Abdul Latif , Liaqat Ali , Mumtaz Ali , Manzoor Ahmad

{"title":"Bis-Schiff bases as potent antidiabetic agents: Synthesis, enzyme inhibition, molecular docking and dynamic simulations","authors":"Aftab Alam , Gul Badshah , Muhammad Ayaz , Zainab , Ahmed A. Elhenawy , Imtiaz Ahmad , Syed Adnan Ali Shah , Abdul Latif , Liaqat Ali , Mumtaz Ali , Manzoor Ahmad","doi":"10.1016/j.molstruc.2025.144173","DOIUrl":"10.1016/j.molstruc.2025.144173","url":null,"abstract":"<div><div><em>Bis</em>-Schiff bases are significant compounds in medicinal chemistry due to the inhibition of α-amylase and α-glucosidase enzymes. A series of <em>bis</em>-Schiff bases of 4-hydroxyacetophenone were synthesized, characterized and tested for their <em>in vitro</em> α-amylase and α-glucosidase inhibitory activities. Among the series, seven compounds <strong>(2d, 2c, 2q, 2i, 2h, 2a,</strong> and <strong>2<em>g</em>)</strong> attributed excellent inhibitory effect with IC<sub>50</sub> values ranging from (IC<sub>50</sub> = 3.95 ± 0.09 for α-amylase and 4.33 ± 0.07 µM for α-glucosidase) to (IC<sub>50</sub> = 19.64 ± 0.04 for α-amylase and 21.53 ± 0.05 µM for α-glucosidase). Similarly, five compounds were found moderate active while the remaining five compounds showed less inhibitory activities by comparing with the standard acarbose. The structure activity relationship (SAR) study showed that the existence of electron donating groups (methoxy and hydroxyl) increases the inhibitory activities of the compounds. The molecular docking study against α-amylase, revealed a reasonable correlation between docking scores and IC<sub>50</sub> values was observed for the synthesized series, validating the docking approach for ranking these analogues. This work highpoints the synthetic <em>bis</em>-Schiff bases as hopeful antidiabetic agents based on their potent α-amylase and α-glucosidase inhibition.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144173"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145269854","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Design, synthesis, DNA, and BSA-binding of 5-mercapto-1,3,4-thiadiazol and 5-methylisoxazol derivatives: DFT, Molecular dockings, ADMET, and drug-likeness profiles 5-巯基-1,3,4-噻二唑和5-甲基异恶唑衍生物的设计、合成、DNA和bsa结合：DFT、分子对接、ADMET和药物相似谱

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144183

Goncagül Serdaroğlu , Nesimi Uludağ , Elvan Üstün , Gulnihal Erten , Naki Çolak

{"title":"Design, synthesis, DNA, and BSA-binding of 5-mercapto-1,3,4-thiadiazol and 5-methylisoxazol derivatives: DFT, Molecular dockings, ADMET, and drug-likeness profiles","authors":"Goncagül Serdaroğlu , Nesimi Uludağ , Elvan Üstün , Gulnihal Erten , Naki Çolak","doi":"10.1016/j.molstruc.2025.144183","DOIUrl":"10.1016/j.molstruc.2025.144183","url":null,"abstract":"<div><div>A new series of 5-mercapto-1,3,4-thiadiazol <strong>(</strong>SH-2NBA, SH-3NBA, and SH-4NBA), and 5-methylisoxazol <strong>(</strong>OX-2NBA, OX-3NBA, and OX-4NBA) bearing mercapto or methyl moieties were synthesized by the reaction of 2,3,4-nitrobenzoyl chloride with 5-amino-1,3,4-thiadiazole-2-thiol and 3-amino-5-methylisoxazole in the presence of toluene-TEA. Their structures were characterized with <sup>1</sup>H NMR, <sup>13</sup>C NMR, UV, and FT-IR. These compounds possess a broad variety of functional activities and have become the subject of considerable growing interest for designing synthesis. The quantum mechanical computations were performed at B3LYP/6–311G** level in both the gas and DMSO simulation environments, for structural and spectroscopic confirmation, then evaluation of the chemical reactivity behavior of the thiadiazol and oxazol isomers. The solubility in octanol and water, ADMET, and drug-likeness properties were elucidated to predict the possible pharmacokinetic profiles, drug-likeness properties, and bioavailability indexes, which would provide a deep insight into early-stage drug-design works. Additionally, BSA binding and DNA binding properties of the molecules were evaluated using spectrophotometric methods. BSA binding properties were analyzed by the Stern-Volmer method, while DNA binding analyses were performed by the Benesi-Hildebrand method. Additionally, the details of both BSA and DNA binding properties were evaluated using molecular docking methods.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144183"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145270619","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The structure of N-(5-aminopyrimidin-2-yl)-N-methyl-2-methoxymethylaniline in solid state (X-ray crystallography) and in solution (NMR) and determination of its protonation site N-（5-氨基嘧啶-2-酰基）-N-甲基-2-甲氧基甲基苯胺的固态（x射线晶体学）和溶液（核磁共振）结构及其质子化位点的测定

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144176

Felipe Reviriego , Patricia Delgado-Martínez , M. Carmen Torralba , Rosa M. Claramunt , Ibon Alkorta , José Elguero

{"title":"The structure of N-(5-aminopyrimidin-2-yl)-N-methyl-2-methoxymethylaniline in solid state (X-ray crystallography) and in solution (NMR) and determination of its protonation site","authors":"Felipe Reviriego , Patricia Delgado-Martínez , M. Carmen Torralba , Rosa M. Claramunt , Ibon Alkorta , José Elguero","doi":"10.1016/j.molstruc.2025.144176","DOIUrl":"10.1016/j.molstruc.2025.144176","url":null,"abstract":"<div><div>The structure of the title compound was determined both in the solid state by crystallography and in solution by NMR, particularly concerning the conformation around the C2–N8 bond. Hirshfeld surface (HS) analysis of this molecule was performed, using Crystal Explorer 25.09, in order to evaluate the zones of potential intermolecular contacts in the crystal as well as to determine the atoms involved. As crystals of the protonated form could not be obtained due to the rapid decomposition of the pyrimidine ring, multinuclear <sup>1</sup>H, <sup>13</sup>C, and <sup>15</sup>N NMR spectroscopy was employed. This revealed that protonation occurs on the ring nitrogens in a 90/10 ratio. Theoretical calculations of geometries and energies have been carried out at the Becke Three-parameter Lee–Yang–Parr (B3LYP)/6–311++G(d,p) level, and the optimized structures used to calculate chemical shifts via the Gauge-Invariant Atomic Orbital (GIAO) method. These calculations were crucial to draw definitive conclusions.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144176"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145222867","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structurally twisted pyridyl π-conjugates as AIEgens: Acidochromism and responses against diverse amines 结构扭曲吡啶缀合物的酸性致色性及其对多种胺的反应

IF 4.7 2区化学

Journal of Molecular Structure Pub Date : 2025-09-27 DOI: 10.1016/j.molstruc.2025.144180

Akshita Jain, Manab Chakravarty

{"title":"Structurally twisted pyridyl π-conjugates as AIEgens: Acidochromism and responses against diverse amines","authors":"Akshita Jain, Manab Chakravarty","doi":"10.1016/j.molstruc.2025.144180","DOIUrl":"10.1016/j.molstruc.2025.144180","url":null,"abstract":"<div><div>This study reports the metal-free synthesis of various anthracene-linked pyridyl fluorescent probes (<strong>Py-1, Py-2</strong>, and <strong>Py-3</strong>) in decent yields and establishes them as AIEgens/solid-state emitters to provide an efficient and sustainable approach for multiphase amine detection. These probes function as dual-state emitters, showing fluorescence responses in solution and solid states. The protonated forms of these probes <strong>Py-1H, Py-2H,</strong> and <strong>Py-3H</strong>) were mostly non-emissive and thus, used for amine sensing <em>via</em> turn-on response. Among the three, the <strong>Py-2H</strong> solution only showed a selective binding affinity for 1,3-diaminopropane (1,3-DAP) and 1,4-diaminobutane (1,4-DAB or PUT) due to the geometric complementarity of its binding site, enabling favorable hydrogen bonding and electrostatic interactions. In solid, isomeric <strong>Py-1H</strong> and <strong>Py-2H</strong> showed broad amine vapor sensitivity with substantial fluorescence shifts from red to green with Δλ(nm) as 116 and 65 respectively. The longer conjugated molecule <strong>Py-3H</strong> with a change in the pyridyl nitrogen atom exhibited slightly better selectivity, producing pronounced responses to a few amine vapors. Notably, <strong>Py-3H</strong> detected amine vapors from chicken samples, highlighting its practical utility for food freshness monitoring and on-site applications. These findings emphasize the importance of structural design in enhancing probe selectivity for amine sensing, which helps monitor the freshness of chicken samples.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1351 ","pages":"Article 144180"},"PeriodicalIF":4.7,"publicationDate":"2025-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145223621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0