Journal of Chemical Crystallography最新文献

{"title":"A New Fluoroborate Ba5Eu3(BO3)6F: Crystal Structure and Luminescence Properties","authors":"Alevtina A. Maksimova,&nbsp;Mark D. Smith,&nbsp;Lakshani W. Masachchi,&nbsp;Hans-Conrad zur Loye","doi":"10.1007/s10870-026-01124-2","DOIUrl":"10.1007/s10870-026-01124-2","url":null,"abstract":"<div><p>The barium europium fluoroborate, Ba₅Eu₃(BO₃)₆F, was synthesized using a high-temperature solution method. This compound crystallizes in the monoclinic space group <i>P</i>2₁/<i>c</i> (no.14) with unit cell parameters <i>a</i> = 13.6967(2) Å, <i>b</i> = 8.7104(2) Å, <i>c</i> = 7.64540(10) Å, <i>β</i> = 99.0320(10)°, <i>V</i> = 900.82(3) ų, and <i>Z</i> = 2. It is isostructural to the known fluoroborate Ba₅Gd₃(BO₃)₆F. Its three-dimensional structure consists of edge-sharing Ba and Eu distorted polyhedra. The luminescent properties of Ba₅Eu₃(BO₃)₆F were investigated. The photoluminescence emission spectrum of Ba₅Eu₃(BO₃)₆F is dominated by the Eu^{3+ 5}D₀ → ⁷F₂ transition, consistent with the observed intense red luminescence. The high intensity of the ⁵D₀ → ⁷F₂ emission further indicates that Eu³⁺ ions occupy low-symmetry crystallographic sites.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Single crystals of a new barium europium fluoroborate were grown out of a molten flux. The 3D framework consists of edge-shared Ba and Eu distorted polyhedra with isolated BO3 and BO4 units. The material luminesces red</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01124-2.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189943","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Structural Characterisation of (E)-N-(3,4,5-Trimethoxybenzylidene)aniline","authors":"Camil Dali-Youcef,&nbsp;Shrinivas Jahagirdar,&nbsp;Roderick C. Jones","doi":"10.1007/s10870-026-01126-0","DOIUrl":"10.1007/s10870-026-01126-0","url":null,"abstract":"<div><p>The parent Schiff base of the <i>N</i>-(3,4,5-trimethoxybenzylidene)aniline series, (<i>E</i>)-<i>N</i>-(3,4,5-trimethoxybenzylidene)aniline (C₁₆H₁₇NO₃), was synthesised by microwave condensation of 3,4,5-trimethoxybenzaldehyde with aniline and structurally characterised by spectroscopic and single-crystal X-ray diffraction methods. The known 4-F, 4-Cl and 4-Br analogues of this series crystallise isomorphously with each other in the non-centrosymmetric space group <i>P</i>2₁ (Z = 2); the parent (X = H) compound reported here adopts the related but distinct centrosymmetric space group <i>P</i>2₁/<i>n</i> (Z = 4) despite a closely comparable unit-cell volume per molecule. The compound crystallises with one molecule in the asymmetric unit and adopts an <i>E</i> configuration about the imine C7 = N1 bond [1.2734(14) Å]; the trimethoxyphenyl and phenyl rings are twisted relative to one another by 63.11(4)°, while the imine bridge remains close to coplanar with the trimethoxyphenyl ring. Weak C–H⋯O contacts link the molecules into chains of fused <i>R</i>²₂(9) rings along the b axis, supported by a C–H⋯π contact, and Hirshfeld surface analysis shows no π–π stacking. The structure complements the known <i>para</i>-halogen (F, Cl, Br) members of the series and provides a halogen-free reference point for this family of tubulin-polymerisation-inhibitor-related Schiff bases.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189919","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure, Characterization and Hirshfeld Surface Analysis of a New 1D Ce (III) Coordination Polymer Based on 5-Hydroxyisophthalic Acid","authors":"Assia Djeghri,&nbsp;Mouloud Fouad Laoui,&nbsp;Hamza Kherfi,&nbsp;Faouzi Saib","doi":"10.1007/s10870-026-01123-3","DOIUrl":"10.1007/s10870-026-01123-3","url":null,"abstract":"<div><p>A novel one-dimensional coordination polymer of formula {[Ce(C₈H₄O₅)(C₈H₅O₅)(H₂O)₄]⋅4 H₂O}_n has been successfully synthesized via a hydrothermal method through the reaction of cerium (III) salt (CeCl₃⋅7H₂O) with 5-hydroxyisophthalic acid. Single-crystal X-ray diffraction analysis reveals that the structure consists of a one-dimensional polymeric chains propagating along the [001] direction, in which cerium centers are bridged by 5-hydroxyisophthalato ligands adopting a bis-bidentate coordination mode. Each Ce (III) atom exhibits a coordination number of nine, adopting a tricapped trigonal prismatic geometry. An extended network of hydrogen bonding, maintaining the interconnection between the adjacent chains, and π–π stacking interactions, further consolidates the crystal packing. Infrared spectroscopy corroborates the structural description, with characteristic absorption bands consistent with the identified functional groups and coordination modes. The thermal stability and decomposition behavior of the compound were investigated by thermogravimetric analysis, providing insight into the sequential loss of lattice and coordinated water molecules upon heating. Hirshfeld surface analysis and 2D fingerprint plots were performed to elucidate the nature and contribution of intermolecular interactions within the crystal structure. The enrichment ratio approach identifies the most favored contacts involved in crystal packing stabilization. Furthermore, void analysis demonstrates the efficient packing of the crystal lattice, indicating a low void volume and supporting the structural stability of the investigated compound.</p></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystallographic and Computational Studies of Conformationally Controlled 1,3-Bis(benzo[b]selenophen-2-yl)thiourea by Chalcogen-Bonding Interactions","authors":"Takumi Inoue,&nbsp;Nami Morita,&nbsp;Yui Amijima,&nbsp;Rika Sakai,&nbsp;Ryuji Kyan,&nbsp;Shohei Hamada,&nbsp;Yusuke Kobayashi,&nbsp;Takumi Furuta","doi":"10.1007/s10870-026-01121-5","DOIUrl":"10.1007/s10870-026-01121-5","url":null,"abstract":"<div><p>A single crystal of 1,3-bis(benzo[<i>b</i>]selenophen-2-yl)thiourea (<b>1</b>) was obtained from a mixed solvent of dimethyl sulfoxide (DMSO) and acetone, and its crystal structure was determined using X-ray diffraction (XRD) analysis. The crystallographic study revealed that <b>1</b> adopts a planar structure in the <i>trans</i>–<i>trans</i> conformation with an Se⋯S⋯Se arrangement by chalcogen-bonding interactions. A thiourea–DMSO solvate, comprising two molecules of <b>1</b> and four DMSO molecules, was formed within the asymmetric unit. This solvate crystallizes in the orthorhombic system with <i>Pca</i>2₁ as the space group and is stabilized by N–H⋯O and C–H⋯O hydrogen-bonding interactions. Furthermore, the electronic nature of <b>1</b> was investigated using density functional theory (DFT) calculations, including natural bond orbital (NBO) analysis and reduced density gradient (RDG)-based non-covalent interaction (NCI) plot index analysis as well as QTAIM analysis, to confirm the presence of chalcogen-bonding interactions on both sides of the thiocarbonyl group.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>The structure of 1,3-bis(benzo[b]selenophen-2-yl)thiourea–DMSO solvate displays intramolecular Se⋯S⋯Se chalcogen-bonding interactions, as well as intermolecular N–H⋯O and C–H⋯O hydrogen-bonding interactions</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-10-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01121-5.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149189458","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis, Crystal Structure and Hirshfeld Surface Evaluations of Lanthanide (III) Coumarin-3-Carboxylate Coordination Polymers","authors":"Henrique V. P. Hollauer,&nbsp;Jörg Daniels,&nbsp;Adriano B. de Oliveira,&nbsp;Guilherme P. Guedes,&nbsp;Lívia B. L. Escobar","doi":"10.1007/s10870-026-01122-4","DOIUrl":"10.1007/s10870-026-01122-4","url":null,"abstract":"<div><p>The reactions of 2-oxo-2<i>H</i>-1-benzopyran-3-carboxylic acid (common name: coumarin-3-carboxylic acid, 3-CCAH), in an ethanol/acetone solution, with the lanthanide chloride salts of europium (III), gadolinium (III), terbium (III) and dysprosium (III), dissolved in ethanol/water, in a 1:1 molar ratio yielded the respective isostructural coordination compounds with generic formulae {[Ln(3-CCA)Cl₂(H₂O)₃]·H₂O}ₙ. The anionic coumarin-3-carboxylate ligands are almost planar and act as chelates, forming six-membered metallarings, and bridges the metal centers into coordination polymers along the <i>a</i>-axis. The coordination environments are fulfilled by two chloride and three water molecules acting as ligands, building highly distorted eight vertices coordination polyhedra, which was defined as a triangular dodecahedron geometry of TDD-8 type. A water molecule is observed as crystal-solvate in each structure, and the respective coordination compounds are connected by intermolecular hydrogen interactions of the O—H^…O and O—H^…Cl types into three-dimensional networks. The complexes crystallize in the space group <i>P</i>-1, with <i>Z</i> = 2, and the cell parameters for the Eu³⁺-compound, <b>1</b>, are: <i>a</i> = 6.4287(3) Å, <i>b</i> = 7.0855(3) Å, <i>c</i> = 17.5738(8) Å, <i>α</i> = 82.529(1)°, <i>β</i> = 85.415(1)°, <i>γ</i> = 64.087(1)° and <i>V</i> = 713.66(6)ų; for the Gd³⁺-compound, <b>2</b>, are: <i>a</i> = 6.4119(3) Å, <i>b</i> = 7.0230(4) Å, <i>c</i> = 17.4946(8) Å, <i>α</i> = 82.501(3)°, <i>β</i> = 85.193(3)°, <i>γ</i> = 63.541(2)° and <i>V</i> = 698.95(6) ų; for the Tb³⁺-compound, <b>3</b>, are: <i>a</i> = 6.4006(2) Å, <i>b</i> = 7.0120(3) Å, <i>c</i> = 17.4874(7) Å, <i>α</i> = 82.527(2)°, <i>β</i> = 85.121(2)°, <i>γ</i> = 63.654(2)° and <i>V</i> = 697.03(5) ų, and for the Dy³⁺-compound, <b>4</b>, are: <i>a</i> = 6.3891(4) Å, <i>b</i> = 7.0133(4) Å, <i>c</i> = 17.4794(11) Å, <i>α</i> = 82.556(4)°, <i>β</i> = 85.231(3)°, <i>γ</i> = 63.590(4)° and <i>V</i> = 695.29(8) ų. The Hirshfeld analysis (HS) was performed for all complexes and the surfaces mapped over the <i>d</i>_norm, shape-index, and curvedness properties. The Hirshfeld surface finger plots (HSFP) suggest that the major contributions for the crystal packing are the H···H, H···C/C···H, H···Cl/Cl···H and H···O/O···H intermolecular contacts in all cases.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>Simplified graphical representation of the 1-D coordination polymers along the a-axis comprised of Ln3 + -metal centers bridged by coumarin-3-carboxilate ligands. The polymers are related by inversion centers through hydrogen bonds, being one of O—H … Cl type drawn as dashed lines.</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01122-4.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149132572","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First Sulphur-Bridged Organometallic Compound of Rhenium(I) Linking Deprotonation and Coordination Mode of 2‐Mercaptopyridine-3‐Carboxylic Acid Derivative: Synthesis, X-Ray Crystallography Characterisation, and DFT Calculations","authors":"Gratien Habarurema,&nbsp;Eric Hosten,&nbsp;Théoneste Muhizi,&nbsp;Richard Betz,&nbsp;Theonille Mukabagorora,&nbsp;Théoneste Umumararungu,&nbsp;Janvier Mukiza,&nbsp;Brigitte Mukarunyana,&nbsp;Louis-Charl Coetzee,&nbsp;Tatenda Madanhire,&nbsp;Jean Bosco Nkuranga,&nbsp;Vedaste Nyandwi,&nbsp;Thomas Gerber","doi":"10.1007/s10870-026-01116-2","DOIUrl":"10.1007/s10870-026-01116-2","url":null,"abstract":"<div><p>Organometallic complexes of transition metals constitute promising architectural frameworks for the design of pharmaceutical products and catalytic systems that can achieve tailored reactivity and functionality. Herein, we report the synthesis of a novel dinuclear Re(I) complex, [Et₃NH]₂[Re₂(CO)₆(μ-mpc)₂], which has been obtained in high yields through a one-pot reaction between Re(CO)₅Cl and 2‐mercaptopyridine−3‐carboxylic acid (H₂mpc) in toluene followed by the addition of three drops of triethylamine. The coordination behaviour of H₂mpc is linked with its deprotonation, leading to the coordinated (λ¹-oxi daneyl)(2-sulfidopyridin-3-yl)methanolate (mpc²⁻) derivative acting as a bidentate monoanionic N∩S⁻ thioxalato chelate, bridging two rhenium(I) ions. The bridging chelates, mpc²⁻ in the metallacycle units of compound (<b>1)</b> shows a Re₂S₂ ring, and uncoordinated pendant acetate groups that are in turn stabilised by the cationic Et₃NH⁺, as confirmed by X-ray crystallography analysis. The solid state of compound (<b>1)</b> has also been supported by elemental analysis for sulphur, oxygen, carbon, nitrogen and hydrogen. Non-intermolecular hydrogen bonding and hydrogen bonding interactions (C–H···O–C and N–H···O–C) were found to promote the stability of the molecule in its solid state. Density functional theory calculations were performed to gain further insights into the electronic structure, bonding characteristics, and reactivity of H₂mpc and its rhenium(I) complex. Computational analyses, including non-covalent interactions (NCI), molecular electrostatic potential (MEP), frontier molecular orbitals (FMO), conceptual density functional theory (CDFT), electron localisation function (ELF), and Hirshfeld surface analysis (HSA), rationalised experimental findings and provided detailed information on charge delocalisation, donor–acceptor interactions, and the stabilising role of the triethylammonium counter ion.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133089","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Barbituric Acid-Based Co-Crystals with N-Heterocyclic Molecules: Preparation, Crystal Architecture, Solubility Assessment, and Theoretical Investigations","authors":"Dhananjay S. Raghubanshi,&nbsp;Shubhranshu Mishra,&nbsp;Ravi Prakash Gautam,&nbsp;Naresh Kumar,&nbsp;Nidhi Goel","doi":"10.1007/s10870-026-01120-6","DOIUrl":"10.1007/s10870-026-01120-6","url":null,"abstract":"<div><p>Two distinct supramolecular co-crystals of barbituric acid (BA), termed as Co-crystals <b>1</b> and <b>2</b>, were obtained with combination of N-heterocyclic compounds 1,2-bis(4-pyridyl)ethane (BPA) and 4,4’-trimethylenedipyridine (TMD), respectively. The so developed co-crystals, which are stabilized through H-bonding interaction, were successfully characterized using Elemental analysis, Fourier Transform Infrared spectroscopy (FT-IR), ¹H and ¹³C Nuclear Magnetic Resonance (NMR), X-ray crystallography, Thermogravimetric analysis (TGA), Scanning Electron Microscopy (SEM) UV-Vis spectroscopy and Powder XRD techniques. Single-crystal X-ray analysis established that both solids crystallize in the monoclinic crystal system. While the lattice of Co-crystal <b>1</b> accommodates both water and ethanol molecules, only water molecules are incorporated into the crystal framework of Co-crystal <b>2</b>. The DFT-optimized structures of <b>1</b> and <b>2</b> are compared with the experimentally determined molecular geometries in the solid state. Additionally, the HOMO→LUMO behavior was elucidated to determine the energy gap. Furthermore, the SEM studies exhibited different morphology of Co-crystals <b>1</b> and <b>2</b> in comparison to their component molecules indicating the formation of a new solid phase. Moreover, the computational studies established the diminishing of band gap in the optimized geometries of Co-crystals <b>1</b> and <b>2</b>. Furthermore, both co-crystals <b>1</b> and <b>2</b> exhibit the moderate solubility values of 0.67 mg/mL and 0.63 mg/mL, respectively, which may be a prerequisite for further biological studies.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigations on Optical, Structural and Thermal Properties of Benzyltributylammonium Tetrachloro Cadmiate (II) Single Crystal for Biological and Optoelectronics Applications","authors":"G. Kanagan,&nbsp;Manikandan Murugesan,&nbsp;Chinnasami Sidden,&nbsp;Dhanalakshmi Karuppaiyan","doi":"10.1007/s10870-026-01118-0","DOIUrl":"10.1007/s10870-026-01118-0","url":null,"abstract":"<div><p>A new, good-quality crystal of Benzyltributylammonium tetrachloro cadmium (II) has been grown by the slow conventional evaporation method. Lattice parameters and crystal structure are analyzed through single-crystal X-ray diffraction studies, which indicate that the grown crystal has a Triclinic structure with centrosymmetric space group P-1. The X-ray diffraction analysis confirmed that the grown sample has a high degree of crystallinity. FTIR spectra studies to identify the various vibrational modes present in the crystal. The optical transmission spectrum was investigated to analyze the nonlinear optical property using a UV–visible -NIR spectrometer. The grown crystal possesses 90% transmittance in the entire UV–visible region, with a cutoff wavelength of 297 nm. The Fluorescence studies confirm that the grown crystal emits green color with a wavelength of 530 nm. The percentage of carbon, hydrogen, and nitrogen of the BTBATC Cd (II) crystal was examined through elemental analysis. The hardness property of the grown crystal has been studied using a microhardness tester. The dielectric constant and dielectric loss behavior of the BTBATC Cd (II) crystals were measured via dielectric measurement. The grown crystal has thermal stability up to 250 °C. The 1H and 13C NMR spectroscopic analysis of grown crystals confirmed the molecular structure. The cytotoxicity study at the National Centre for Cell Science (NCCS) was evaluated through an MTT assay on the cervical cancer cell line (HeLa) and fetal bovine serum (FBS) cells at 370C, 5% CO2, 95% air, and 100% relative humidity. The third-order nonlinear optical property of Benzyl tributyl ammonium tetrachloro cadmium (II) semiorganic crystal demonstrates a remarkable third-order nonlinear optical susceptibility of 2.551 × 10⁻⁶ esu. These features imply that the current crystal is a good option for third-order nonlinear optical applications.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149133052","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Influence of Central Metal and Halide Size on the Structure and Photophysics of Group 4 Arylalkynyl Metallocenes and their CuX (X = Cl, Br, I) Complexes","authors":"Elizabeth A. McCallum,&nbsp;Jack M. Sledesky,&nbsp;Colin D. McMillen,&nbsp;Paul S. Wagenknecht","doi":"10.1007/s10870-026-01119-z","DOIUrl":"10.1007/s10870-026-01119-z","url":null,"abstract":"<div><p>The structural and photophysical consequences of varying the central metal in a series of group 4 arylalkynyl metallocene complexes and varying the halide (X) in a series of heterobimetallic arylalkynyl metallocene complexes with CuX (X = Cl, Br, I) bound between the alkynes are investigated. We report the synthesis and characterization of bis-(xylylethynyl)-bis(pentamethylcyclopentadienyl)zirconium(IV), ^<b>xyl</b><b>[Cp*Zr]</b>. X-ray crystallographic analysis reveals that this Zr complex is isostructural with its Ti analog, ^<b>xyl</b><b>[Cp*Ti]</b>. The Zr complex exhibits a significant blue-shift in emission at 77 K, consistent with the more negative reduction potential of Zr^IV. For the heterobimetallic complex series, ^<b>xyl</b><b>[Cp*Ti]CuX</b>, increasing the halide size from Cl⁻ to I⁻ results in only subtle structural changes. Photophysical studies reveal that all CuX complexes are emissive in room-temperature fluid solution; however, the photoluminescence quantum yield decreases as the halide size increases (Cl &gt; Br &gt; I). This result opposed our initial hypothesis that increased halide size would increase steric congestion and lead to increased photoluminescence. We discuss possible reasons for the observed trend. These results continue to provide insights into the design of photosensitizers using earth-abundant d⁰ transition metal complexes.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div><div><p>An arylalkynyltitanocene with CuBr bound between the alkynes has recently been shown to act as a photosensitizer. Here we investigate the structural and photophysical impact of replacing Ti with Zr, and of replacing CuBr with either CuCl or CuI.</p></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 4","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10870-026-01119-z.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"149035134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal Structure, Hirshfeld Surface Analysis, and Molecular Modeling of a Flexible Aliphatic β-Diketone with Potential Acetylcholinesterase Inhibitory Activity","authors":"Abdessamad Benabbou,&nbsp;Oussama Khibech,&nbsp;Youssef Draoui,&nbsp;Mohammed Riad Fouad,&nbsp;Karthik Venkatesh,&nbsp;Marwa Alaqarbeh,&nbsp;Zaragoza Verez Guillermo,&nbsp;Abdessamad Tounsi,&nbsp;Rachid Touzani,&nbsp;Mohamed Anouar Harrad","doi":"10.1007/s10870-026-01115-3","DOIUrl":"10.1007/s10870-026-01115-3","url":null,"abstract":"<div><p>A flexible aliphatic β-diketone, 4,4′-(hexane−1,6-diylbis(azanediyl))bis(pentan-2-one) (AB), was synthesized under solvent-free conditions and isolated in 79% yield as a crystalline solid. Its molecular and supramolecular structure was established by single-crystal X-ray diffraction, which showed that AB crystallizes in the triclinic space group P-1. Hirshfeld surface analysis and associated fingerprint plots showed that the molecular conformation is stabilized by intramolecular N–H···O hydrogen bonds, whereas crystal packing is supported by intermolecular C-H···O contacts and a dominant contribution from H···H dispersive interactions. Energy-framework analysis further supported a dual stabilization regime in which localized electrostatic interactions are reinforced by a broader dispersion-driven network. To extend the structural study toward a possible biological relevance, molecular docking against human acetylcholinesterase (PDB ID: 4EY7) was carried out after protocol validation by re-docking of donepezil (RMSD = 0.305 Å). Compound AB showed a predicted binding affinity of − 7.3 kcal mol⁻¹, and 100 ns molecular dynamics simulations indicated a stable protein–ligand complex. In silico ADME and toxicity predictions suggested blood–brain barrier permeability and a more favorable predicted acute toxicity profile than donepezil. These results identify AB as a structurally well-defined aliphatic β-diketone whose solid-state organization and computed interaction properties merit further investigation.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":615,"journal":{"name":"Journal of Chemical Crystallography","volume":"56 3","pages":""},"PeriodicalIF":0.7,"publicationDate":"2026-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148985381","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}