Journal of Molecular Structure最新文献

{"title":"High-efficiency resolution of ionone conformational isomers through selective co-crystallization: mechanism study and process optimization","authors":"Yuhan Zhang ,&nbsp;Guangxuan Wang ,&nbsp;Lin Tang ,&nbsp;Wenxi Chen ,&nbsp;Weiqiang Yuan ,&nbsp;Jingjing Chen ,&nbsp;Haohong Li ,&nbsp;Huidong Zheng","doi":"10.1016/j.molstruc.2026.145535","DOIUrl":"10.1016/j.molstruc.2026.145535","url":null,"abstract":"<div><div>The resolution of regioisomers in ionone synthesis to obtain high-purity α-/β-ionone products is highly significant for the perfume industry. In this work, co-crystallization method was applied firstly in highly efficient resolution of α-/β-ionone, which were the cyclization step raw products with different α-/β-ionone ratios. Bisphenol Z (BPZ) was screened as co-former for selective co-crystallization, which can be executed under wide scope of α-/β-ionone ratio (n_α: n_β from 1:9 to 8:2). The co-crystal was structurally determined as β-ionone·2BPZ by X-ray single crystal diffraction. According to its structure analysis, the stronger H-bond accepting ability of carbonyl on β-ionone, the bis-hydrogen bond donators provided by phenol groups, and the C–H···π interaction endowed by cyclohexane ring are the reasons for the high co-crystallization selectivity in α-/β-ionone mixtures. The co-crystallization process has been optimized, based on which high separation efficiency (<em>α</em>_X: 3.29 × 10^–3 ∼ 6.91 × 10^–3) can be achieved. The final yields/purities (α-ionone: 98.83%/90.21%; β-ionone: 98.19%/98.64%) were much higher than those from traditional methods. Co-former BPZ can also be recovered facilely with high yield and purity for next co-crystallization processes. The efficient α-/β-ionone resolution can pave a new avenue for high quality perfume production.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145535"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192478","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}

{"title":"Structural and electronic basis of stereoselectivity in isocycloseram: A DFT, spectroscopic, and docking study of its chiral isomers","authors":"Zongxin Sun,&nbsp;Yujun Xie,&nbsp;Jian Chen,&nbsp;Shujie Zhang,&nbsp;Xichun Deng,&nbsp;Wenwen Zhou","doi":"10.1016/j.molstruc.2026.145625","DOIUrl":"10.1016/j.molstruc.2026.145625","url":null,"abstract":"<div><div>Chiral compounds have different physical and chemical properties and biological activities because of the structural difference, so it is important to characterize the relationship between the structure and property of chiral compounds. For the first time, this study systematically investigates the four chiral isomers of the new insecticide isocycloseram (<em>cis</em>-(+)-(5<em>R</em>,4<em>S</em>) ISR, <em>cis</em>-(−)-(5<em>S</em>,4<em>R</em>) ISM, <em>trans</em>-(+)-(5<em>R</em>,4<em>R</em>) ISO, <em>trans</em>-(−)-(5<em>S</em>,4<em>S</em>) ISS) using DFT, experimental spectroscopy (ECD/UV), and molecular docking. The results of the structural optimization at B3LYP/6–311G(d,p) and MP2/aug-cc-pVTZ calculations show that ISS is the most thermodynamically stable isomer. From surface electrostatic potential (ESP) and frontier molecular orbital (FMO) analysis, The results indicate that ISO has the largest ESP and the smallest energy gap (4.533 eV). Molecular docking indicates that ISM exhibits the most favorable binding energies toward the 2CBZ and 8HNC receptors (−8.57 and −9.37 kcal·mol⁻¹, respectively) and forms multiple hydrogen bonds with favorable geometries. Noncovalent interactions (NCI) analysis through interaction region indicator (IRI) method shows that ISR’s steric hindrance and ISO’s rigid intramolecular hydrogen bond prevent receptor binding. The experimental CD spectra and TDDFT-calculated ECD spectra display near mirror-image features for the enantiomeric pairs, providing a chiroptical fingerprint for absolute-configuration assignment. This study combines quantum chemistry, spectroscopy, and target modeling to provide the first molecular-level explanation of the stereoselective activity of this chiral pesticide, which can support the accurate design of pesticides and environmental monitoring.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145625"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192537","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}

{"title":"From synthesis to application: Exploring the structure, stability, and functional performance of metal–organic frameworks","authors":"Shakeel Ahmed ,&nbsp;Faizah Altaf ,&nbsp;Irshad Mir ,&nbsp;Safyan Akram Khan ,&nbsp;Liaqat Rasheed ,&nbsp;Jaweria Shamshad ,&nbsp;Jahanzeb Khan ,&nbsp;Jinbo Bai ,&nbsp;Muhammad Yasir ,&nbsp;Baoji Miao","doi":"10.1016/j.molstruc.2026.145437","DOIUrl":"10.1016/j.molstruc.2026.145437","url":null,"abstract":"<div><div>Metal–organic frameworks (MOFs), particularly two-dimensional (2D) MOFs, have attracted growing interest due to their tunable architectures, ultrahigh surface areas (≈1000–7000 m² g⁻¹), and multifunctional properties. This review provides a comprehensive assessment of MOF synthesis, stability, properties, and applications, with a strong emphasis on 2D MOFs and thin-film architectures. Quantitative comparisons show that 2D MOFs offer enhanced accessible active sites and faster mass/charge transport than conventional 3D MOFs, while electrochemical deposition enables uniform MOF films with controllable thicknesses as low as 1–5 nm, significantly thinner than solvothermally grown films (&gt;10–50 nm). Electrochemical methods further reduce fabrication time from days to minutes–hours and improve film adhesion on diverse conductive substrates. Stability trends are critically analyzed, demonstrating that high-valent metal MOFs (e.g., Zr⁴⁺-, Cr³⁺-, and Al³⁺-based frameworks) maintain crystallinity and porosity over wide pH ranges (≈1–12) and temperatures exceeding 300 °C, outperforming many low-valent analogues. Application-level metrics reveal adsorption capacities approaching ∼1000 mg g⁻¹, proton conductivities up to 10⁻² S cm⁻¹, and enhanced chemiresistive sensing responses enabled by ultrathin films. The novelty of this review lies in quantitatively correlating synthesis routes, especially electrochemical deposition, with stability and device-relevant performance metrics. By integrating fabrication strategies, stability design principles, and functional benchmarking, this work provides a unified framework for developing robust and scalable MOFs for next-generation sensing, catalysis, separation, energy, and biomedical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145437"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191876","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}

{"title":"Synthesis and anticorrosion efficiency of a benzo[d]oxazole derivative for E24 steel: Insights from DFT and molecular dynamics simulations","authors":"Bendaoud Ahmed ,&nbsp;Jebbari Said ,&nbsp;Yassine Riadi ,&nbsp;Hassan Haddouchy ,&nbsp;Salah Eddine El Qouatli ,&nbsp;Abdulaziz Alanazi ,&nbsp;Mohammed H. Geesi ,&nbsp;Ali Altharawi ,&nbsp;Abdulmalik A.S. Altamimi ,&nbsp;Taibah Aldakhil ,&nbsp;Salah Mohammed ,&nbsp;Zeroual Abdellah","doi":"10.1016/j.molstruc.2026.145578","DOIUrl":"10.1016/j.molstruc.2026.145578","url":null,"abstract":"<div><div>The synthesized organic compound, namely 6-methylbenzo[d]oxazole (MBO) was tested as an efficient inhibitor for the corrosion of mild steel in acidic medium (1 M HCl), utilizing combined experimental and theoretical approach. Maximum inhibition efficiency of 85.7% was obtained at concentration of 1 × 10⁻³ M, and corresponding to the sixfold increase in charge transfer resistance which rises from 47.8 to 302.7 Ω·cm² indicating the formation of protective adsorbed film on steel surface. Adsorption investigations also revealed that the inhibition process followed the Langmuir isotherm with adsorption free energy (ΔG°_ads) of −36.6 kJ•mol⁻¹ confirming mixed type physisorption and chemisorption. Density Functional Theory (DFT) calculations revealed high electronic reactivity of MBO, characterized by a high HOMO energy, a small HOMO–LUMO energy gap, and pronounced electron density localization around heteroatoms, supported by ESP, ELF, and Fukui index analyses. Monte Carlo and MD simulations provide evidence for the high thermodynamic stability of adsorption on the Fe(110) surface, with very attractive interactions, and on the protective film temperature independent.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145578"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191434","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}

{"title":"Pyridine-based Anderson-type polyoxometalate hybrid: Synthesis, structural elucidation, and electrochemical and biological properties","authors":"Eyüp Akgün ,&nbsp;Nihal Deligönül ,&nbsp;Sabahattin Comertpay ,&nbsp;Jülide Nacaroğlu Ballı ,&nbsp;Mehmet Tümer","doi":"10.1016/j.molstruc.2026.145522","DOIUrl":"10.1016/j.molstruc.2026.145522","url":null,"abstract":"<div><div>The organic–inorganic hybrid species A(2-AMP), formed through salt formation of an Anderson-type polyoxometalate (POM) with 2-amino-4-methylpyridine (2-AMP), was synthesized and characterized, and its structural features, physicochemical behavior, and biological activity were established. Single-crystal X-ray diffraction confirmed the hybrid structure, revealing two half-POM units associated with three 2-AMP cations through hydrogen bonding and electrostatic interactions. FTIR, UV–Vis, and MALDI-TOF spectroscopies verified the integrity of the hybrid framework. Thermal analysis (TGA/DTA) demonstrated multi-step decomposition with stability up to 290 °C. Cyclic voltammetry showed multiple quasi-reversible redox processes (–1.5 to +1.5 V), indicating that the POM-centered electron-transfer behavior is modulated by the organic ligand. A(2-AMP) exhibited moderate cytotoxicity against H2452 mesothelioma cells, with an IC₅₀ of 71.62 µg/mL (≈51.4 µM), and DNA cleavage assays showed no genotoxicity, suggesting cytotoxic effects via non-DNA-targeted mechanisms. These findings establish A(2-AMP) as a structurally well-defined, redox-active hybrid with moderate cytotoxic potential and highlight its applicability as a tunable platform for metallotherapeutic development.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145522"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191432","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}

{"title":"A simple colorimetric receptor for high-affinity aqueous anion recognition through hydrogen bonding","authors":"Yongsheng Guo ,&nbsp;Qi Liu ,&nbsp;Jiaxin Xu ,&nbsp;Meipin Liu ,&nbsp;Lin Sun ,&nbsp;Xinyu Song ,&nbsp;Lei Zhang","doi":"10.1016/j.molstruc.2026.145574","DOIUrl":"10.1016/j.molstruc.2026.145574","url":null,"abstract":"<div><div>Achieving selective anion recognition in water remains a significant challenge in supramolecular chemistry, primarily due to strong solvation effects and the poor aqueous solubility of many synthetic receptors. To address this, we designed two novel, water-soluble colorimetric receptors by strategically integrating a phenolphthalein scaffold with guanidinium binding motifs: an imine-phenolphthalein-guanidinium derivative (<strong>IPG</strong>) and a phenolphthalein-guanidinium derivative (<strong>PG</strong>). Both receptors demonstrated superior anion affinity and high selectivity in pure water relative to previously reported systems. UV–Vis and ¹H NMR titration studies indicate that both <strong>IPG</strong> and <strong>PG</strong> bind acetate and sulfate anions in a 1:2 host-guest stoichiometry; <strong>IPG</strong> additionally exhibits 1:2 binding with fluoride. The measured overall binding affinities (log <em>β</em>) were 7.13 M^-² (SO₄^2-), 3.38 M^-2 (AcO^-), and 3.24 M^-2 (F^-) for <strong>IPG</strong>, and 3.66 M^-2 (AcO^-) and 3.66 M^-2 (SO₄^2-) for <strong>PG</strong>. The corresponding limits of detection (LOD) fell in the micromolar range: for <strong>IPG</strong>, 19.8 μM (SO₄^2-), 598 μM (AcO^-), and 79 μM (F^-); for <strong>PG</strong>, 23.1 μM (AcO^-) and 35 μM (SO₄^2-). Mechanistic investigations using 2D NOESY NMR and FT-IR spectroscopy confirmed that anion recognition is driven by cooperative hydrogen-bonding interactions involving both the guanidinium and phenolic donor groups. The higher binding affinity of <strong>IPG</strong> is attributed to its rigid, preorganized <em>endo</em> conformation, whereas <strong>PG</strong> adopts a more flexible <em>exo</em> conformation. This work presents a rational design strategy for developing efficient, water-soluble anion receptors based on hydrogen-bonding motifs.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145574"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146191420","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}

{"title":"Kojibiose as a sustainable bioactive molecule: Experimental and DFT insights into antibacterial activity and electronic properties","authors":"Jeffrin JA Laura ,&nbsp;P. Rajesh ,&nbsp;S. Kayashrini ,&nbsp;S Bala Abirami","doi":"10.1016/j.molstruc.2026.145576","DOIUrl":"10.1016/j.molstruc.2026.145576","url":null,"abstract":"<div><div>In this work, the structural, electronic, vibrational, and biological properties of Kojibiose (KB), a naturally occurring disaccharide, were assessed using a combination of experimental and computational methods. The molecular geometry was optimized by means of Density Functional Theory (DFT) calculations at the B3LYP/6-311++G(d,p) level, which yielded comprehensive information on bond lengths, bond angles, dihedral angles, and intramolecular hydrogen bonding interactions that stabilize the pyranose ring structure. Whereas NBO and HOMO-LUMO analyses demonstrated notable intramolecular charge delocalization and electronic stability, vibrational analyses, backed by FT-IR spectra and Potential Energy Distribution (PED), validated distinctive functional group frequencies. Significant nonlinear optical response was suggested by topological descriptors and NLO property calculations, including dipole moment, polarizability, and first-order hyperpolarizability, while UV-Visible spectral analysis revealed prominent electronic transitions, suggesting possible photophysical activity. Gram-positive Staphylococcus aureus and Gram-negative Escherichia coli were both effectively inhibited by antibacterial activity assessed using the agar well diffusion method, with inhibition zones that were comparable to those of common antibiotics. The combination of measurable bioactivity, stability, and strong electronic properties suggests that KB has promising multifunctional qualities appropriate for optoelectronic and pharmaceutical applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145576"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192403","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}

{"title":"A study on rotational diffusion dynamics of non-polar laser dyes in varying viscous media: Experimental and theoretical approach","authors":"Vikram Pujari,&nbsp;Manjunath N. Wari,&nbsp;Basavaraj G. Mulimani,&nbsp;Sanjeev R. Inamdar","doi":"10.1016/j.molstruc.2026.145542","DOIUrl":"10.1016/j.molstruc.2026.145542","url":null,"abstract":"<div><div>This study explores the rotational diffusion dynamics of large non-polar laser dyes in solvent milieus of varying viscosity, including alkanes, alcohols, and binary mixtures of methanol and decanol. Using steady state and time-resolved fluorescence measurements, the rotational reorientation times of two large nonpolar laser dyes Exalite 384 and Exalite 416 were determined and examined as a function of solvent viscosity. The experimental data were compared against Stokes-Einstein-Debye (SED) hydrodynamic models based on stick and slip boundary conditions, as well as quasihydrodynamic theories based on Dote–Kivelson–Schwartz (DKS) and Geirer Wirtz (GW) models. Across all the systems, a monotonic relationship between rotational relaxation time and viscosity was observed, affirming the viscosity dependence of molecular mobility. Both probes exhibit sub-slip behaviour in alcohols as well as in the methanol–decanol binary mixture, while their rotational motion in alkanes is significantly slower compared to that in alcohols and the mixed system. These findings highlight the significant influence of solvent properties on the rotational behaviour of non-polar dyes and underscore the importance of model selection in accurately interpreting molecular dynamics in viscous media.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145542"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192450","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}

{"title":"Recent advances in Copper(II) Schiff base complexes: A comparative review of ligand core influence on biomedical applications","authors":"Shrikant Mali ,&nbsp;Shubham D. Vatagude ,&nbsp;Masaki Horitani ,&nbsp;Prabhuodeyara M. Gurubasavaraj","doi":"10.1016/j.molstruc.2026.145599","DOIUrl":"10.1016/j.molstruc.2026.145599","url":null,"abstract":"<div><div>Copper(II) Schiff base complexes are versatile redox-active systems with growing relevance in biomedical research; however, mechanistic understanding of how ligand architecture governs biological performance remains fragmented. This review critically analyses recent advances (2018–2025) in Cu(II) Schiff base complexes using a comparative structure–activity relationship (SAR) framework, focusing on four dominant ligand cores: salen, aminopyridine, hydrazone/hydrazide, and benzimidazole scaffolds. Across multiple independent studies, rigid and planar ligand architectures consistently exhibit superior antioxidant, antimicrobial, DNA-binding, and anticancer activities compared with more flexible systems. Frontier molecular orbital analyses demonstrate that reduced HOMO–LUMO gaps, enhanced metal–ligand orbital overlap, and limited steric shielding facilitate efficient Cu(II)/Cu(I) redox cycling and reactive oxygen species (ROS) generation. These redox processes promote oxidative DNA cleavage, mitochondrial dysfunction, and apoptosis, providing a unified redox-driven mechanistic rationale for observed bioactivity trends. Comparative evaluation indicates that salen and benzimidazole frameworks outperform aminopyridine and hydrazone/hydrazide systems due to their rigid N₂O₂ donor sets, extended π-conjugation, and favourable electronic distributions. Importantly, most biological evidence remains limited to <em>in vitro</em> or <em>in silico</em>, highlighting the need for <em>in vivo</em> validation and toxicity profiling. The SAR trends presented here define rational ligand-design principles for next-generation copper-based pharmacophores with improved selectivity, potency, and translational potential.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145599"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192451","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}

{"title":"Multifunctional Cd(II)-Viologen-Sensitized coordination polymers synthesized via carboxylic acid regulation: photochromism and selective photocatalytic sulfoxidation","authors":"Baojie Liu ,&nbsp;Jin Wang ,&nbsp;Hongguo Hao ,&nbsp;Yaoyao Wang ,&nbsp;Hui Yan ,&nbsp;Jingjing Jiang ,&nbsp;Yunwu Li ,&nbsp;Suna Wang","doi":"10.1016/j.molstruc.2026.145462","DOIUrl":"10.1016/j.molstruc.2026.145462","url":null,"abstract":"<div><div>Based on one viologen carboxylate ligand 1,1’-bis(3-carboxylatobenzyl)-4,4’-bipyridinium) dichloride ([H₂Cpzbpy]Cl₂), three viologen-based coordination polymers were successfully synthesized by introducing three highly symmetric rigid carboxylate ligands. These polymers not only exhibit distinct structural characteristics but also demonstrate certain correlations in photochromic efficiency and photocatalytic oxidation of sulfides to sulfoxides. Specifically, <strong>CdCP-1</strong> and <strong>CdCP-2</strong> achieved 99 % yield and selectivity for sulfoxide production, demonstrating excellent scalability across multiple substrates. Furthermore, leveraging their outstanding reversible photochromic properties, these compounds were applied to information encryption and QR codes anti-counterfeiting.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145462"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192544","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}