Journal of Molecular Structure最新文献

{"title":"Rb4Sb4S8 and Rb2Sb4S7·H2O: Solvothermal synthesis, characterization, and oxygen evolution reaction performance investigation","authors":"Wei Zhu ,&nbsp;Xin Liu ,&nbsp;Menghe Baiyin","doi":"10.1016/j.molstruc.2026.145606","DOIUrl":"10.1016/j.molstruc.2026.145606","url":null,"abstract":"<div><div>Two ternary sulfides <strong>Rb₄Sb₄S₈ (1)</strong> and <strong>Rb₂Sb₄S₇·H₂O (2)</strong> were synthesized under solvothermal conditions. Compound <strong>1</strong> was a zero-dimensional(0-D) clustered structure and compound <strong>2</strong> was a two-dimensional(2-D) layered structure. Compounds <strong>1, 2</strong> were studied for photoelectric properties and suggested that they had higher photocurrent densities and good reproducibility. The band gaps for compounds <strong>1</strong> and <strong>2</strong>, derived from UV–visible diffuse reflectance measurements, were determined to be 2.15 and 1.98 eV, respectively. It indicated that they have semiconductor properties. Experimentally measured bandgap values are consistent with the theoretically calculated values. The electrochemical performance test results showed that compounds had good oxygen evolution reaction (OER) electrocatalytic properties. This study provided a new idea for the synthesis of new sulfides.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145606"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192580","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":"Design, synthesis, and evaluation of artesunate-benzofuran hybrids as dual anticancer and anti-inflammatory candidates: In silico profiling and in vitro validation in Caco-2, HepG2, Ishikawa, and RAW 264.7 cell lines","authors":"Bassam A. Najri ,&nbsp;Katia Mohand Saidi ,&nbsp;Cemal Kozansoy ,&nbsp;Abdelmadjid Guendouzi ,&nbsp;Sevki Arslan ,&nbsp;Arif Kivrak","doi":"10.1016/j.molstruc.2026.145507","DOIUrl":"10.1016/j.molstruc.2026.145507","url":null,"abstract":"<div><div>Colorectal, liver, and uterine cancers remain major clinical challenges due to their high prevalence and mortality. In this study, a series of artesunate-benzofuran hybrid compounds (5A-5E) were designed and synthesized through a multistep approach and structurally characterized by ¹H/¹³C NMR, FTIR, and LC-MS/MS analyses. Their anticancer and anti-inflammatory potential was evaluated using complementary <em>in silico</em> and <em>in vitro</em> methodologies. Drug-likeness and ADMET predictions indicated favorable pharmacokinetic behavior and low toxicity. Molecular docking studies demonstrated strong binding affinities toward key cancer-related targets, DNA polymerase β (POLB), caspase-8 (CASP8), and protein kinase A (PKA), with binding energies ranging from -91.66 to -170.97 a.u., exceeding those of tamoxifen (TAM) (-88.40 to -114.88 a.u.) and 5-fluorouracil (5FU) (-52.27 to -53.79 a.u.). Molecular dynamics simulations further confirmed the stability of the ligand-protein complexes. <em>In vitro</em> cytotoxicity assays against Caco-2, HepG2, and Ishikawa cell lines revealed selective anticancer activity with minimal toxicity. Compounds <strong>5A</strong> and <strong>5C</strong> displayed the most pronounced effects, with half maximal inhibitory concentration (IC₅₀) values of 51.48 µM (Caco-2) and 35.16 µM (HepG2) for <strong>5A</strong>, and 58.32 µM (Caco-2) and 50.98 µM (HepG2) for <strong>5C</strong>. Mechanistic investigations showed apoptosis induction via caspase activation, inhibition of cell migration, G0/G1 cell-cycle arrest, and suppression of colony formation. In addition, compounds <strong>5A-5C</strong> significantly reduced lipopolysaccharide-induced nitric oxide production in RAW 264.7 macrophages. These results support artesunate-benzofuran hybrids as promising multitarget candidates for the development of anticancer agents with concurrent anti-inflammatory activity.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145507"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192581","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":"Novel cocrystals of Cilostazol for enhanced solubility: Screening, characterization, supramolecular assembly, and structure-property relationships","authors":"Wei Li ,&nbsp;Lingli Hou ,&nbsp;Junxiao Wang ,&nbsp;Menglong Zhang ,&nbsp;Haomin Sun ,&nbsp;Xiaoyu Sun ,&nbsp;Dingding Jing ,&nbsp;Ling Zhou ,&nbsp;Ying Bao","doi":"10.1016/j.molstruc.2026.145501","DOIUrl":"10.1016/j.molstruc.2026.145501","url":null,"abstract":"<div><div>To enhance the solubility of Cilostazol (CLZ), six novel CLZ cocrystals were synthesized in this study including CLZ-PG, CLZ-CT, CLZ-5-NIPA, CLZ-BTA, CLZ-TMA and CLZ-3,5-DSA-H₂O. Solubility and powder dissolution studies demonstrated that the six CLZ cocrystals enhanced the solubility of CLZ by 12.3 – 84.2%, and increased the maximum concentration by 1.62- to 10.26-fold. Initially, 52 hydrophilic coformers were selected for computational prediction and experimental screening through full interaction maps analysis. Liquid-assisted grinding experiments identified 13 coformers forming new CLZ phases. The conductor-like screening model for real solvents (ROC-AUC = 0.738) exhibits better coformers prediction capability than the Hansen solubility parameters method (ROC-AUC = 0.710). Subsequently, the six new cocrystals were characterized by single-crystal X-ray diffraction, powder X-ray diffraction, and Fourier transform infrared spectroscopy. Further thermal analysis and accelerated stability testing indicated that five of the cocrystals exhibited excellent hydrothermal stability. The melting points of CLZ-5-NIPA and CLZ-TMA were significantly higher than that of CLZ. Finally, the structure-property relationships of the cocrystals were elucidated through quantum chemical calculations: the stronger and more numerous the hydrogen bonds in the cocrystal structure, the higher the melting point or decomposition temperature and the greater the thermal stability of the cocrystals, while the lower the maximum dissolution concentration of CLZ. This study not only expands the structural diversity of CLZ cocrystals but also provides a detailed example for crystal engineering-guided enhancement of APIs’ solubility and thermal stability.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145501"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192495","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":"Chemical composition tailored Sm3+/Ce4+ co–doped CaCu3Ti4O12 ceramics to improve dielectric properties for microelectronic devices","authors":"M. Ehthishamul Haque,&nbsp;M. Jose","doi":"10.1016/j.molstruc.2026.145649","DOIUrl":"10.1016/j.molstruc.2026.145649","url":null,"abstract":"<div><div>This study presents the solid-state synthesis of Ca_1-xSm_xCe_xCu₃Ti₄O₁₂ (<em>x</em> = 0 to 0.09) ceramics, achieving high dielectric permittivity (ε′ ∼17,937 at 1 kHz) and low loss (tan δ ∼0.250) through Sm³⁺/Ce⁴⁺ co-doping. XRD confirmed phase purity, while Rietveld refinement provided detailed structural insights. XPS verified oxidation states, and SEM revealed reduced in grain size with doping. The <em>x</em> = 0.09 sample exhibited excellent frequency stability, with ε′ ∼12,838 and tan δ ∼0.084 at 10 kHz. Nyquist analysis showed high grain boundary resistance (R_gb = 1.13×10⁶ Ω) and an activation energy of 0.489 eV, suggesting a correlation between enhanced R_gb and reduced tan δ. The colossal dielectric response is attributed to the internal barrier layer capacitor (IBLC) mechanism, in which insulating grain boundaries and conductive grains contribute to the high ε′. These findings demonstrate that Sm³⁺/Ce⁴⁺ co-doping effectively optimizes dielectric properties, making these ceramics promising for capacitive applications.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145649"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192541","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":"Design, synthesis, structural characterization, and DFT approach of a new bis-Schiff base-derived sulfonyldianiline: Thermal and nonlinear optical performances in a fluid system","authors":"Amir Hussein Ali ,&nbsp;Ahmed Majeed Jassem ,&nbsp;Qusay M.A. Hassan ,&nbsp;C.A. Emshary ,&nbsp;H.A. Sultan ,&nbsp;Wisam A. Radhi","doi":"10.1016/j.molstruc.2026.145604","DOIUrl":"10.1016/j.molstruc.2026.145604","url":null,"abstract":"<div><div>The synthesis, structural elucidation, thermal calculations, and nonlinear optical (NLO) activity of a new bis-Schiff base<strong>-</strong>derived sulfonyldianiline, (<em>Z</em>)-3-((4-((4-((<em>E</em>)-(4-(benzyloxy) benzylidene) amino) phenyl) sulfonyl)phenyl)imino)-2-indolinone (<strong>5</strong>) (C₃₄H₂₅N₃O₄S) using spectroscopic, thermal, and NLO techniques, are reported. The structure of the entitled compound (<strong>5</strong>) was deduced based on NMR, FT-IR, mass, and UV–visible spectra. The DFT-calculations in terms of the NLO descriptors such as mean polarizability, α_o (esu), and hyperpolarizability, β (esu) are investigated. The thermal properties viz., thermal conductivity (K), viscosity (η_i), and specific heat capacity (c_p) with values of 0.21-0.27 W/mK, 1.3 × 10⁻³ Pa.sec at 27.7 °C, and 1631 J/Kg. K respectively, are obtained. Heat conduction in the sample studied using two-dimensional transient heat conduction model that is solved using Finite Difference Method (FDM). The NLO properties of bis-Schiff base chromophore (<strong>5</strong>) are studied <em>via</em> the passage of the laser beam (473 nm) based on the diffraction patterns (DPs) viz., beam power input, its wave front, and temporal evolution. The resulted diffraction patterns (DPs) are assessed numerically using Fresnel-Kirchhoff integral based on Fraunhofer approximation solved using MATLAB system. The numerically obtained results agree well with experimental findings. In addition, the all-optical switching (AOS) is evaluated using three laser beams. Overall, the results indicate that the target chromophore (<strong>5</strong>) is recommended for upcoming optical applications such as AOS viz., static and dynamic.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145604"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192670","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":"Mesophase behavior of a homologous series of fluorene–ester mesogenic compounds","authors":"Merve Gündoğdu ,&nbsp;Olivier Jeannin ,&nbsp;Franck Camerel ,&nbsp;Huriye Akdaş-Kılıç ,&nbsp;Belkız Bilgin Eran","doi":"10.1016/j.molstruc.2026.145630","DOIUrl":"10.1016/j.molstruc.2026.145630","url":null,"abstract":"<div><div>A homologous series of fluorene-based mesogens featuring ester linkages, variable terminal alkyl chains, and systematically modified aromatic cores was synthesized to probe structure–mesophase relationships. Differential scanning calorimetry and polarized optical microscopy confirmed liquid-crystalline behavior throughout the series. Molecular-level tailoring of fluorene–ester architectures enables precise control of mesophase organization: increasing alkyl chain length and extending the aromatic core drive a transition from nematic to smectic A order. The shortest-chain compound (<em>n</em> = 8) exhibits a nematic phase, whereas longer homologues (<em>n</em> = 10–14) with longer alkyl chains cores stabilize the smectic A phase. Thermal analysis shows a slight reduction in clearing temperature with chain elongation, while the Cr–SmA transition remains low and nearly invariant, reflecting the balance between core rigidity and flexible chain packing. Incorporation of a chiral citronellol terminal group induces a chiral nematic phase and a distinct blue phase, highlighting the strong coupling between molecular structure and chirality in fluorene-based liquid crystals.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145630"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192673","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, spectral characterization, structures, and computation of 1-methyl-/1,3-dimethyl-5-(p-Nitro-phenylazo)-6-aminouracils and Silver(I) complexes","authors":"Nishan Das ,&nbsp;Abid Hossain ,&nbsp;Brojogopal Chand ,&nbsp;Susanta Ghanta ,&nbsp;Lesław Sieroń ,&nbsp;Waldemar Maniukiewicz ,&nbsp;Tarun K. Misra","doi":"10.1016/j.molstruc.2026.145595","DOIUrl":"10.1016/j.molstruc.2026.145595","url":null,"abstract":"<div><div>Two distinct crystal structures of a newly synthesized 1-methyl-5-(<em>p</em>-nitro-phenylazo)-6-aminouracil (<strong>LH₃</strong>) and the previously known 1,3-dimethyl-5-(<em>p</em>-nitro-phenylazo)-6-aminouracil (<strong>LH₂</strong>) were investigated. While LH₃ has tetragonal symmetry with space group I4₁/a, LH₂ has monoclinic symmetry with space group P2₁/c. Interestingly, unlike LH₃, the projection of the azo-function relative to the 6-amino group of uracil in LH₂ is entirely reversed. Both are <em>E</em>-conformer and planar and the plane of angle between the phenyl and the uracil rings reveals that LH₂ (5.78(5)°) is more planar than LH₃ (= 17.93(5)°). They are supposed to be formed distorted tetrahedral Ag(I) nitrate complexes, [Ag^I(LH₃)(NO₃)(H₂O)] (<strong>1</strong>) with LH₃ and [Ag^I(LH₂)(NO₃)(H₂O)].4H₂O (<strong>2</strong>) with LH₂; the exact masses are 476.27 and 563.38, respectively, obtained from an ESI-mass spectrometry study. The complexes exhibit a strong stretching frequency of ν(NO₃) at 1384 cm^-1. The DFT structural optimizations of all the compounds were studied using the B3LYP method in DMSO solvent. The theoretically extracted bond parameters of the ligands are found in good agreement with their crystal structure values; for instance, the RMSD values for the azo-bond lengths are 0.0004 for the LH₃ and 0.003 for the LH₂. According to the DFT analysis, the ligands are preferably coordinated to Ag(I) through azo-N and uracil-O. The other two coordinating ligands are a water molecule and a nitrate ion. The Ag(I)-O(nitrate) bond lengths of 2.38385 Å for <strong>1</strong> and 2.56253 Å for <strong>2</strong>, are comparable to values found in the literature. The coordination sites are supported by the molecular electrostatic potentials (MEP) and natural bond orbital (NBO) analysis. The NBO charges on the uracil-O and azo-N atoms increase from -0.574 and -0.199 to -0.653 and -0.256 in <strong>1</strong> and -0.593 and -0.144 to -0.636 and -0.202 in <strong>2</strong>. In addition, due to the coordination environment the developed NBO charges on Ag-atom is 0.687 e for <strong>1</strong> and 0.737 e for <strong>2</strong>.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145595"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192674","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":"Mixed ligand Cu(II)-curcumin complexes of diimine co-ligands: Hydrophobicity of 5,6-dmp demonstrates enhanced cytotoxicity with colon cancer cells","authors":"Abdul Salam Shajahan ,&nbsp;Tamilarasan Ajaykamal ,&nbsp;Manikandan Varadhan ,&nbsp;Venugopal Rajendiran ,&nbsp;Raihana Maqbool ,&nbsp;Mallayan Palaniandavar","doi":"10.1016/j.molstruc.2026.145573","DOIUrl":"10.1016/j.molstruc.2026.145573","url":null,"abstract":"<div><div>Four new copper(II)-diimine complexes of the type [Cu(curc)(diimine)](NO₃) <strong>1</strong>–<strong>4</strong>, where H(curc) is 1,7-bis(4‑hydroxy-3-methoxyphenyl)-1,6-heptadiene-3,5‑dione and diimine is 2,2′-bipyridine (bpy, <strong>1</strong>), 1,10-phenanthroline (phen, <strong>2</strong>), 5,6-dimethyl-1,10-phenanthroline (5,6-dmp, <strong>3</strong>), 3,4,7,8-tetramethyl-1,10-phenanthroline (tmp, <strong>4</strong>) have been synthesised and well-characterised by absorption and EPR spectral and electrochemical measurements. All the complexes form adducts with plasmid DNA in the electrophoretic gel, and their ability to form adducts varies as <strong>1</strong> &gt; <strong>2</strong> &gt; <strong>3</strong> &lt; <strong>4</strong> with the bpy complex <strong>1</strong> showing the highest ability. All the complexes associate non-covalently with the minor groove of the duplex DNA via a network of van der Waals forces, hydrogen bonds, and hydrophobic interactions, which contribute to the strong DNA binding affinity. Upon incorporating methyl groups on the coordinated phen ring, the DNA binding affinity decreases. The protein Bovine Serum Albumin (BSA) integrity experiments reveal that all the complexes fail to degrade the protein, but degrade it in the presence of hydrogen peroxide with the 5,6-dmp complex <strong>3</strong> showing the highest protease activity. The 5,6-dmp (<strong>3</strong>) and tmp (<strong>4</strong>) complexes show protein binding affinity higher than the bpy (<strong>1</strong>) and phen (<strong>2</strong>) complexes due to the presence of a higher number of hydrophobic interactions involving the methyl substituents. The complexes <strong>1</strong>–<strong>4</strong> display cytotoxicity towards human colorectal (HCT-116) cancer cell lines, and the cytotoxicity decreases in the order, <strong>3</strong> (2) &gt; <strong>2</strong> (5) &gt; <strong>4</strong> (10) &gt; <strong>1</strong> (30 μM) with the highest cytotoxicity of <strong>3</strong> originating from the highest hydrophobicity and lipophilicity of the 5,6-dmp co-ligand. They induce concentration dependent apoptotic cell death in cancer cells.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145573"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192705","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":"Development of a novel zinc-based (Zn-FDA) MOF through PEF hydrolysis and application as a sustainable, recyclable SPE electrode in electro-organic production of hexahydroquinoline-3-carbonitriles","authors":"Amer Alhaj Zen ,&nbsp;Ebraheem Abdu Musad Saleh ,&nbsp;Abdulrahman A. Almehizia ,&nbsp;Egambergan. Xudaynazarov ,&nbsp;Hussein Ali Al-Bahrani ,&nbsp;Ibrahim K. Alsulami ,&nbsp;Abdullah Yahya Abdullah Alzahrani ,&nbsp;Elyor Berdimurodov ,&nbsp;Rustamkhon Kuryazov ,&nbsp;Dilafruz Kholmurodova ,&nbsp;Raouf Hassan","doi":"10.1016/j.molstruc.2026.145511","DOIUrl":"10.1016/j.molstruc.2026.145511","url":null,"abstract":"<div><div>Reduction reactions mediated by Zn play a crucial role in organic and pharmaceutical chemistry due to Zn unique properties such as low toxicity, cost-effectiveness, and environmental friendliness. Nevertheless, this reaction exhibits several disadvantages, including the consumption of 3 moles of Zn, the production of waste water, and a significant amount of waste byproducts. In this study, to overcome the identified challenges and mitigate urban waste, furan-2,5-dicarboxylic acid (FDA) was initially synthesized through the hydrolysis of PEF and a novel method for Zn-based MOF was subsequently designed and constructed using FDA as the organic linker. Comprehensive characterization of the synthesized MOF including its morphology, surface area, elemental composition, and electrochemical properties was performed using FT-IR, XRD, BET, SEM, TEM, EDS, EDX, TGA, XPS, and cyclic voltammetry (CV) analyses. The catalytic activity of the Zn-FDA MOF was assessed in the reductive transformation of nitrobenzene as well as in a multicomponent reaction involving nitrobenzenes <strong>1(a-e)</strong>, malononitrile <strong>2(a)</strong>, benzaldehydes <strong>3(a-g)</strong> and dimedone <strong>4(a)</strong>. Under optimized electro-synthesis conditions room temperature, 2-hour reaction time, an applied current of 10 mA, and employing Urea/ChCl as a DES functioning simultaneously as solvent, electrolyte, and cocatalyst a series of hexahydroquinoline-3-carbonitrile derivatives <strong>5(a–k</strong>) were efficiently synthesized with isolated yields ranging from 91 to 97%. The synthesized products were further confirmed by melting point determination, ¹H NMR spectroscopy, and CHN elemental analysis.</div></div>","PeriodicalId":16414,"journal":{"name":"Journal of Molecular Structure","volume":"1360 ","pages":"Article 145511"},"PeriodicalIF":4.7,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146192401","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":"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}