CrystEngComm最新文献

{"title":"Exploring uracil derivatives: synthesis, crystal structure insights, and antibacterial activity†","authors":"Susital Mal, Chris H. J. Franco, Binay Kumar, Alexander M. Kirillov and Subrata Das","doi":"10.1039/D5CE00362H","DOIUrl":"https://doi.org/10.1039/D5CE00362H","url":null,"abstract":"<p >As one of four nucleobases of RNA, uracil and its analogues represent an important class of bioactive pyrimidine derivatives. Their molecular arrangements in the solid state can be explored from the crystal engineering approach to obtain an understanding of structure–bioactivity correlations. In the present study, a series of uracil derivatives (compounds <strong>1–4</strong>) was synthesized and fully characterized. The effect of the functionalization of the uracil core with different –NCHN(CH<small>₃</small>)<small>₂</small>, –CH<small>₃</small>, –Cl, <img>S, –NH<small>₂</small>, and –CH<small>₂</small>–COOH groups on stability, solubility, and antibacterial activity was investigated. The single-crystal structures of these compounds show that the hydrogen bonds formed by distinct synthons (R<small>²</small><small>₂</small>(8), R<small>⁴</small><small>₄</small>(12), C<small>¹</small><small>₁</small>(6)) contribute to framework stability. The presence of water molecules in the lattice is an important feature, as they provide additional H-bonding interactions that influence lattice energy and solubility. Lattice energy minimization, Hirshfeld surface analysis, and 2D fingerprint plots were employed to investigate intermolecular interactions and the stability of the obtained uracil derivatives, particularly the effect of functional groups. Although all compounds exhibit antibacterial behavior, the derivatives with small polar functional groups revealed an enhanced activity against Gram-negative bacteria, while the compounds with moderately polar substituents are more active against Gram-positive bacteria. The established discussions expand the comprehension of uracil chemistry and highlight the relationship between crystal structure and the resulting properties of the compounds, thus contributing to the rational development of new antibacterial agents.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3456-3466"},"PeriodicalIF":2.6,"publicationDate":"2025-05-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00362h?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140023","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Similar polymorphism of derivatives of salicylideneanilines with varying halo-substitution†","authors":"Zaixiang Zhang, Xin Li, Junyu Liu, Manman Wang, Yang Yang and Deyin Wang","doi":"10.1039/D5CE00057B","DOIUrl":"https://doi.org/10.1039/D5CE00057B","url":null,"abstract":"<p >Four halo-substituted derivatives of salicylideneanilines (<strong>4BB</strong>, <strong>4BC</strong>, <strong>4CB</strong>, and <strong>4CC</strong>) were prepared and recrystallized in order to investigate the impact of the substitution on the polymorphism of derivatives. Two similar forms, each with a quadrilateral or needle morphology and a yellow or orange color, were observed in all derivatives. The polymorphs' crystal structure and stability were examined. It was discovered that crystals of the same form adopted comparable molecular arrangements in terms of packing style and conformation. According to the DSC pattern and microscopic observations, <strong>4BB</strong>, <strong>4CB</strong>, and <strong>4CC</strong> showed monotropic solid-to-solid transition during the heating process. The contact of seed crystals may also cause a martensitic transformation, in which the transition process is continuous, whereas, the two forms of <strong>4BC</strong> crystals can stably exist. In the solution state, comparable transition behavior between polymorphs was observed.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3594-3604"},"PeriodicalIF":2.6,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140050","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fabrication of rare-earth fluoride films via a sacrificial template method from layered rare-earth hydroxide (LRH) films: phase transition mechanism and near infrared light response†","authors":"Junjie Huang, He Zhang, Taihui Chen, Lu He and Xiaoli Wu","doi":"10.1039/D5CE00024F","DOIUrl":"https://doi.org/10.1039/D5CE00024F","url":null,"abstract":"<p >Rare-earth fluoride films of REF<small>₃</small> (RE = La, Pr, Nd) and NaREF<small>₄</small> (RE = Sm, Eu, Gd, Tb, Dy, Ho, and Y) were fabricated within 1 hour at 100 °C and pH ∼ 7 <em>via</em> a sacrificial template method, using electrodeposited layered rare-earth hydroxide (LRH) films as templates and NaF as an anion source. By investigating the phase transition from layered gadolinium hydroxide (LGdH) templates to NaGdF<small>₄</small> films, the dissolution–recrystallization mechanism governing this transformation was elucidated. The Yb<small>³⁺</small>/Er<small>³⁺</small> co-doped NaGdF<small>₄</small> film exhibited significant up-conversion luminescence from Er<small>³⁺</small> under 980 nm excitation. A NaGdF<small>₄</small>:Yb,Er/Bi<small>₂</small>S<small>₃</small> composite film was subsequently fabricated using the successive ionic layer adsorption and reaction (SILAR) method and deployed as a photoanode in a standard electrochemical cell, generating measurable photocurrent in aqueous media. This work provides a promising strategy for the preparation of rare earth fluoride thin films and achieves infrared light collection through a composite with semiconductors, with potential applications in solar cells, photocatalysts, and infrared light detectors.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3560-3565"},"PeriodicalIF":2.6,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140044","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Lead-free metal halide double perovskites – from crystal design to optoelectronic applications","authors":"Shuai Zhang, Guanfeng Liu, Bing Teng and Shaohua Ji","doi":"10.1039/D5CE00310E","DOIUrl":"https://doi.org/10.1039/D5CE00310E","url":null,"abstract":"<p >Due to the inherent drawbacks of traditional lead-based perovskite materials in terms of toxicity and environmental stability, metal halide double perovskites have emerged as a new generation of optoelectronic materials, owing to their diverse structural types, tunable bandgaps, and environmentally friendly, non-toxic characteristics. This paper systematically reviews the latest research progress in metal halide double perovskites. First, from the perspective of crystal design strategies, we elucidate the fundamental design principles governing the evolution from conventional ABX<small>₃</small> structures to various types of double perovskite systems. On this basis, we provide an in-depth analysis of the electronic band structures and carrier dynamics of several representative double perovskites, summarizing the effective strategies developed in recent years for band structure optimization. Furthermore, we introduce the applications of double perovskites in various optoelectronic devices, including photovoltaic solar cells and light-emitting diodes (LEDs). Finally, we highlight the key challenges currently facing this field and provide an outlook on future research directions, aiming to offer valuable insights for the further advancement of double perovskite materials.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3416-3432"},"PeriodicalIF":2.6,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140019","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Investigation of phosphoric acid-catalyzed silver-assisted chemical etching for upgrading metallurgical grade silicon to solar grade silicon","authors":"Bharathwaj Murugesan, Periyannan Palaniyandi, Karuppasamy Pichan and Ramasamy Perumalsamy","doi":"10.1039/D5CE00272A","DOIUrl":"https://doi.org/10.1039/D5CE00272A","url":null,"abstract":"<p >Purifying metallurgical-grade silicon (MG-Si) to solar-grade silicon (SoG-Si) is crucial for achieving optimal performance and purity. Traditional silicon refinement processes are costly, energy-intensive, and environmentally harmful. In this study, we introduce a silver-assisted chemical etching (Ag-ACE) process for purifying silicon kerf loss (SKL), using phosphoric acid (H<small>₃</small>PO<small>₄</small>) as an oxidizing agent to replace the conventional hydrogen peroxide (H<small>₂</small>O<small>₂</small>). This approach effectively reduces bulk material into fine particles, increasing the surface area for easier removal of metal and non-metal impurities. The transformation of impurities and their byproducts on the silicon surface were analyzed using field-emission scanning electron microscopy (FESEM), energy-dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), and inductively coupled plasma mass spectroscopy (ICP-MS). All investigations were conducted before and after treatment with each etchant, including Ag-ACE. Our results demonstrate remarkable removal efficiencies for aluminum (Al), iron (Fe), and nickel (Ni). This breakthrough highlights the potential of Ag-ACE using H<small>₃</small>PO<small>₄</small> for efficient metal impurity removal and high yield rates. The leaching results indicate that different concentrations of the oxidizing agent H<small>₃</small>PO<small>₄</small>@0.5 M &lt; 1.0 M &lt; 1.5 M effectively remove impurity contaminants. The major impurities in silicon, such as Fe, Al, and Ni, were significantly reduced by the Ag-ACE process, increasing the purity of MG-Si from 99.55% to 99.99%. The yield of silicon was calculated based on the recovery of silicon powder after Ag-ACE treatment.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3517-3527"},"PeriodicalIF":2.6,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140039","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Crystal structures of sandwich-type potassium cation complexes formed from benzo-15-crown-5-based ligand containing a chloromaleimide moiety†","authors":"Yuto Hirayama, Akitaka Ito and Rika Ochi","doi":"10.1039/D5CE00252D","DOIUrl":"https://doi.org/10.1039/D5CE00252D","url":null,"abstract":"<p >We developed a novel benzo-15-crown-5 (B15C5)-based organic ligand containing an <em>N</em>-phenylchloromaleimide moiety. Two geometrically different potassium cation (K<small>⁺</small>) complexes with a B15C5/K<small>⁺</small>/B15C5 sandwich structure were prepared and characterised <em>via</em> single-crystal X-ray diffraction.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 20","pages":" 3214-3218"},"PeriodicalIF":2.6,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090920","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strong supramolecular synthons assembled by hydrogen bonds and chalcogen bonds†","authors":"Yu Zhang, Xiaotian Sun and Weizhou Wang","doi":"10.1039/D5CE00262A","DOIUrl":"https://doi.org/10.1039/D5CE00262A","url":null,"abstract":"<p >Strong supramolecular synthons assembled by two O–H⋯N hydrogen bonds and two N–Se⋯O chalcogen bonds have been identified <em>via</em> an X-ray crystallographic study. At the same time, combined with quantum chemical calculations, the effects of substituents, steric hindrance, and heteroatom substitution on the strong supramolecular synthons have also been investigated.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3439-3443"},"PeriodicalIF":2.6,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Terahertz fingerprint spectrum and weak interaction analysis of nicotinamide–sorbic acid cocrystal","authors":"Di Zhu, Yali Liu, Lei Wang, Hanming Zhang, Qiuhong Qu, Xiaodong Sun and Yizhu Zhang","doi":"10.1039/D5CE00307E","DOIUrl":"https://doi.org/10.1039/D5CE00307E","url":null,"abstract":"<p >Sorbic acid (SA) is a naturally occurring food additive that plays an important role in the food industry. The study of nicotinamide–sorbic acid (NIA–SA) cocrystal is significant for improving its dissolution rate, bioavailability, and physical stability. In this study, a liquid-assisted grinding technique was used to prepare the NIA–SA binary cocrystal compound, and powder X-ray diffraction and terahertz time-domain spectroscopy (THz-TDS) confirmed that this method can successfully obtain the cocrystal. Solid-state density functional theory (ss-DFT) calculations were utilized to obtain theoretical spectra, revealing the structural characteristics of the NIA–SA cocrystal and the relationship between terahertz absorption peaks and specific collective vibration modes. Subsequently, the reduced density gradient (RDG) analysis was employed to analyze energy interactions within the molecular system, identifying the characteristic absorption peaks associated with cocrystal formation and explaining their origins. The results demonstrate that combining THz-TDS with ss-DFT can comprehensively and dynamically reveal intermolecular interactions during the formation of cocrystals. The unique sensitivity of THz-TDS to low-frequency vibrations provides robust theoretical and experimental support for the design and development of novel cocrystal materials, highlighting the significant advantages and broad application prospects of this technique in cocrystal characterization.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3467-3479"},"PeriodicalIF":2.6,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140024","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Concentration- and temperature-dependent variation of Co3O4 nanoparticle size and morphology: insights into the growth behaviour and scalability†","authors":"Johannes Kießling and Anna S. Schenk","doi":"10.1039/D5CE00366K","DOIUrl":"https://doi.org/10.1039/D5CE00366K","url":null,"abstract":"<p >Colloidally stable Co<small>₃</small>O<small>₄</small> nanoparticles with diameters of 5–16 nm and a concentration-dependent transition from cuboidal to cubic morphologies are synthesised in ambient atmosphere. Through systematic variation of reagent concentration, temperature, and growth time, controllable adjustments of the particle size along with narrow size distributions as low as 12% are achieved. The scalability of the synthesis and the remarkable stability during the growth regime ensure sufficient yield for technical applications.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 21","pages":" 3433-3438"},"PeriodicalIF":2.6,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00366k?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144140020","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Three-dimensional interconnected carbon nanoreactors with CoP nanocrystals to enhance performance in solar cells†","authors":"Wen Wang, Dan Li, Weidong Li, Yuanjie Fang, Xiuying Wang, Mingkun Xu, Song Ye and Guang Li","doi":"10.1039/D5CE00218D","DOIUrl":"https://doi.org/10.1039/D5CE00218D","url":null,"abstract":"<p >Failure to fully utilize the catalytic activity of electrode materials is a crucial bottleneck under the harsh operating conditions of a high concentration of iodine. Herein, we design an optimized counter electrode (CE) material with a large number of highly dispersed CoP ultrafine nanoparticles (∼10 nm in size) throughout P-doped multi-aperture honeycomb carbon as three-dimensional interconnected nanoreactors. The established 3D porous conductive honeycomb architecture offers a “highway” for accelerating charge and mass transfer, which facilitates the homogeneous distribution of infiltrated iodine and the close interaction between infiltrated iodine and CoP nanoparticles. This constructed structure not only provides a high surface-to-volume ratio to increase the number of exposed catalytic sites but also prevents nanoparticles from aggregating during cycling owing to the pore spatial confinement effect, ensuring the uniform dispersion of CoP, maximum catalytic effect and enhanced iodide ion diffusion. Additionally, the synergistic coupling effects between rich defect interfaces and chemical bonding derived from heteroatom-doping increase the catalytic activity. As a result, the developed CoP@PC catalyst presents superior power conversion efficiency (8.88%), outperforming all the known noble-metal Pt materials (7.82%). Such an unconventional material design offers an attractive and instructive model of high-performance nanomaterial engineering for application in various fields.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 20","pages":" 3257-3266"},"PeriodicalIF":2.6,"publicationDate":"2025-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144090891","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}