CrystEngCommPub Date : 2025-07-11DOI: 10.1039/D5CE00079C
Zahrasadat Momenzadeh Abardeh, Alireza Salimi and Artem R. Oganov
{"title":"Synthon modularity in crystal structure prediction: designing pomalidomide polymorphs and co-crystals†","authors":"Zahrasadat Momenzadeh Abardeh, Alireza Salimi and Artem R. Oganov","doi":"10.1039/D5CE00079C","DOIUrl":"https://doi.org/10.1039/D5CE00079C","url":null,"abstract":"<p >Synthon modularity is valuable for crystal structure prediction (<strong>CSP</strong>), allowing for the rationalization of polymorphs and co-crystals. This work used <strong>CSP</strong> to investigate the crystal structures of the pharmaceutical compound pomalidomide and its co-crystals with urea, gallic acid, and 3,4-dihydroxybenzoic acid (<strong>DHBA</strong>). By integrating crystal engineering (CE) principles and leveraging the concept of synthon modularity, we identified and characterized two polymorphs of pomalidomide (forms A and B) and proposed its co-crystal structures. Comparative analysis with analogous compounds like thalidomide and lenalidomide revealed shared synthon interactions, supporting the predictive reliability of the approach. These findings highlight the potential of synthon-guided <strong>CSP</strong> in advancing pharmaceutical crystallography and fostering the development of novel materials.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 32","pages":" 5514-5526"},"PeriodicalIF":2.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810718","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}
CrystEngCommPub Date : 2025-07-11DOI: 10.1039/D5CE00514K
Chonglin Wang, Peng Gao, Xiang Yao, Xiaohui Sun and Hong Du
{"title":"NiCo-ZIF-based ternary MOF composite materials for high-efficiency and stable oxygen evolution reactions†","authors":"Chonglin Wang, Peng Gao, Xiang Yao, Xiaohui Sun and Hong Du","doi":"10.1039/D5CE00514K","DOIUrl":"https://doi.org/10.1039/D5CE00514K","url":null,"abstract":"<p >Metal–organic framework (MOF) materials have been extensively utilized as catalysts for the oxygen evolution reaction (OER) due to their remarkable properties. To enhance electrocatalytic performance, the modification of MOF materials has emerged as a significant research area. In this study, we synthesized MIL-100(Fe) and MOF-74(Co) MOF materials on the surface of NiCo-ZIF using 2,5-dihydroxyterephthalic acid as the ligand, successfully obtaining a ternary MOF composite material designated as NiCo-ZIF@MM. Experimental results demonstrated that the NiCo-ZIF@MM composite formed a heterogeneous structure, which significantly enhanced electron transport efficiency and catalytic activity. Additionally, this novel material exhibits a larger electrochemical active surface area and excellent stability. Notably, the overpotential of NiCo-ZIF@MM is reduced to 190 mV at a current density of 10 mA cm<small><sup>−2</sup></small>. This study not only achieves effective modification of ZIF materials but also provides a new strategy for the development of highly efficient and stable MOF-based OER catalysts.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 33","pages":" 5595-5602"},"PeriodicalIF":2.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144868561","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}
CrystEngCommPub Date : 2025-07-11DOI: 10.1039/D5CE00578G
Errui Li, Xian Suo, Liqi Qiu, Juntian Fan, Song Wang, De-en Jiang, Ilja Popovs, Zhenzhen Yang and Sheng Dai
{"title":"Elucidating descriptors for crystallinity control in halogenated covalent organic frameworks†","authors":"Errui Li, Xian Suo, Liqi Qiu, Juntian Fan, Song Wang, De-en Jiang, Ilja Popovs, Zhenzhen Yang and Sheng Dai","doi":"10.1039/D5CE00578G","DOIUrl":"https://doi.org/10.1039/D5CE00578G","url":null,"abstract":"<p >Covalent organic frameworks (COFs) represent an extensively studied material featuring crystalline scaffolds drawing direct inspiration from dynamic covalent chemistry. Fluorinated COFs (F-COFs) exhibit unique properties, promising applications, and enhanced crystallinity and porosity compared to their non-fluorinated counterparts. However, specific descriptors for precisely controlling crystallinity through bottom-up synthesis remain lacking. In this work, systematic studies have been performed to dig out the critical factors governing the crystallinity and porosity of diverse halogenated COF scaffolds functionalized by F, Cl, and Br-involved moieties. By combining experimental COF construction and characterization with first principles simulations, it is demonstrated that the imine bond formation energy plays a pivotal role in determining the quality of halogenated COFs derived from aromatic aldehyde and amine monomers employed herein, with the optimal reaction enthalpies lying in the range of −1.27 to −1.54 kcal mol<small><sup>−1</sup></small>, using mesitylene/dioxane as the solvent and acetic acid as the catalyst. The precise correlation between crystallinity and bond formation energy established through these systematic synthesis–simulation studies offers a novel guiding principle for constructing highly crystalline COF scaffolds.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 31","pages":" 5279-5285"},"PeriodicalIF":2.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773345","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE00448A
Palak Chaudhary, Sahil Thakur, Raghubir Singh and Varinder Kaur
{"title":"Cu- and Zn-based 1D MOFs as hosts to encapsulate Eu(iii) for tuning white light emission†","authors":"Palak Chaudhary, Sahil Thakur, Raghubir Singh and Varinder Kaur","doi":"10.1039/D5CE00448A","DOIUrl":"https://doi.org/10.1039/D5CE00448A","url":null,"abstract":"<p >In this work, the synthesis of luminescent Eu(<small>III</small>)-encapsulated Cu MOF and Zn MOF is reported as efficient materials with tunable light-emitting properties. The MOFs were derived from a salen-type Schiff base with multiple N donors and additional –OH groups for holding Eu(<small>III</small>). The Eu(<small>III</small>)-encapsulated MOFs, Eu–Cu MOF and Eu–Zn MOF hybrids, were characterized using FTIR, TGA, PXRD, FE-SEM, and XPS analyses. The hybrids emitted a wide range of light in the visible and near-IR range. The International Commission on Illumination (CIE) coordinates of Eu–Cu MOF and Eu–Zn MOF hybrids were (0.25, 0.35) and (0.31, 0.29), with correlated colour temperature (CCT) magnitudes of 9896 K and 6719 K, respectively. Additionally, when the outer epoxy resin layer of LEDs was uniformly coated with Eu–Cu MOF and Eu–Zn MOF, green light and near-white light were emitted, respectively, at a voltage of 3 V. Thus, this work provides a new synthetic approach for the development of white light-emitting host–guest materials.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 35","pages":" 5819-5829"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145007878","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE00520E
Yacine Malik Chaib Draa, Taylan Örs, Irena Deroche, Catherine Dejoie and Jean-Louis Paillaud
{"title":"3D ED for the localization of cations in potassium exchanged and partially dehydrated nano Y zeolite†","authors":"Yacine Malik Chaib Draa, Taylan Örs, Irena Deroche, Catherine Dejoie and Jean-Louis Paillaud","doi":"10.1039/D5CE00520E","DOIUrl":"https://doi.org/10.1039/D5CE00520E","url":null,"abstract":"<p >Zeolites, microporous crystalline aluminosilicates, play a vital role in catalysis and adsorption. Cation positioning strongly affects their properties but is difficult to determine in nano-zeolites due to limitations of conventional diffraction techniques. In this study, precession electron diffraction tomography (PEDT) was used to localize K<small><sup>+</sup></small> cations in synthetic nano-faujasite. Applying dynamical theory enabled accurate nanoscale characterization despite small crystal size. The experimental results were successfully compared with distributions from Monte Carlo simulations.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5095-5099"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714640","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE00498E
Erik Schumann, Bianca Störr, Uwe Böhme, Dominic Walter and Florian Mertens
{"title":"A method for controlled growth of large MIL-88A crystals†","authors":"Erik Schumann, Bianca Störr, Uwe Böhme, Dominic Walter and Florian Mertens","doi":"10.1039/D5CE00498E","DOIUrl":"https://doi.org/10.1039/D5CE00498E","url":null,"abstract":"<p >The most challenging aspect of the structural elucidation of novel metal–organic frameworks (MOFs) is presumably the small crystal size of the obtained compounds, since nanocrystallites cannot be analysed by X-ray single crystal diffraction without special equipment. In this paper, we present a new method based on the example of the well-known MIL-88A with which the size of the MOF crystals can be significantly increased by varying the reactants. It was shown that by replacing the originally used fumaric acid with fumaric acid esters, the fumarate ions are successively added to the reaction mixture because of the required ester hydrolysis, which results in a controlled growth of large MIL-88A crystals. In addition to the previously existing Rietveld refinements, it was thereby possible to obtain the first single crystal structure analysis of MIL-88A. This new method for growing large MOF crystals may thus provide access to the structural elucidation of further MOFs and offers a field of applications, such as the investigation of chemical reactions on defined MOF crystal surfaces.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 32","pages":" 5404-5412"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00498e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144810748","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE00462D
Masahide Tominaga, Ryusei Kamada, Tadashi Hyodo and Kentaro Yamaguchi
{"title":"Co-crystals built from macrocycles with pyromellitic diimides and naphthalene derivatives: transformation of a binary co-crystal solvate to a solvate through solvent exchange†","authors":"Masahide Tominaga, Ryusei Kamada, Tadashi Hyodo and Kentaro Yamaguchi","doi":"10.1039/D5CE00462D","DOIUrl":"https://doi.org/10.1039/D5CE00462D","url":null,"abstract":"<p >The design and exploitation of co-crystals containing macrocyclic compounds has captivated researchers in various fields owing to their potential and practical applications. The crystallization of an adamantane-bearing macrocycle having pyromellitic diimide units (<strong>1</strong>) with 2,6-dibromonaphthalene-1,5-diol (<strong>2</strong>) and 1,5-dihydroxynaphthalene (<strong>3</strong>) afforded hydrogen-bonded charge-transfer co-crystals with solvent molecules. Co-crystals composed of <strong>1</strong> and <strong>3</strong> had 1D pores. Soaking the co-crystals of <strong>1</strong> and <strong>3</strong> in diethyl ether resulted in the release of <strong>3</strong> from the co-crystals and the formation of crystals composed of only <strong>1</strong>, which captured diethyl ether through solvent exchange. These observations demonstrate a transformation from a binary co-crystal solvate to a solvate.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 5003-5009"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671911","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE00522A
Matan Oliel and Yitzhak Mastai
{"title":"Chiral selectivity in lithium niobate crystals: investigating the role of l- and d-alanine as chiral inducers†","authors":"Matan Oliel and Yitzhak Mastai","doi":"10.1039/D5CE00522A","DOIUrl":"https://doi.org/10.1039/D5CE00522A","url":null,"abstract":"<p >Lithium niobate is an achiral crystal that intriguingly exhibits chiral selectivity, as well as properties typically associated with chiral crystals such as nonlinear polarization and piezoelectricity. Here, we explore <small>L</small>-alanine and <small>D</small>-alanine as chiral inducers during the hydrothermal synthesis of LiNbO<small><sub>3</sub></small> nanocrystals. Structural and morphological analyses using X-ray diffraction, Fourier-transform infrared spectroscopy, high-resolution scanning electron microscopy, and transmission electron microscopy reveal clear differences between pristine and induced crystals. Low-frequency Raman and circular dichroism spectroscopy, high-performance liquid chromatography, and isothermal titration calorimetry were employed to investigate the chirality and enantiomeric selectivity. <small>L</small>-Ala-induced LiNbO<small><sub>3</sub></small> crystals preferentially adsorbed <small>L</small>-enantiomers, while <small>D</small>-Ala-induced crystals favored <small>D</small>-enantiomers. This study sheds light on the mechanisms of chiral induction in inorganic crystals, highlighting the potential of LiNbO<small><sub>3</sub></small> for chiral sensing, enantioselective catalysis and biomolecular recognition.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 31","pages":" 5337-5345"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00522a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144773352","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE00616C
Shutao Li, Pengyi Ma, Jinping Song, Xiaoting Guo, Jianhua Xue and Qi Ma
{"title":"A simple low-temperature synthesis of fluorescent boron quantum dots for versatile applications†","authors":"Shutao Li, Pengyi Ma, Jinping Song, Xiaoting Guo, Jianhua Xue and Qi Ma","doi":"10.1039/D5CE00616C","DOIUrl":"https://doi.org/10.1039/D5CE00616C","url":null,"abstract":"<p >It is the first time to report the synthesis of small-molecule passivated boron quantum dots (BQDs) through a bottom-up strategy using <small>L</small>-cysteine (<small>L</small>-Cys) as a passivation agent and ammonium pentaborate tetrahydrate and boric acid as boron sources under a low reaction temperature of 100 °C. The morphology and surface structure of the prepared BQDs were characterized in detail using high-resolution transmission electron microscopy, X-ray photoelectron spectroscopy, Fourier-transform infrared spectroscopy, and X-ray diffraction. The as-obtained BQDs emitted blue fluorescence with a quantum yield of 1.14%, and the particle sizes are mainly distributed between 1.5 nm and 3.5 nm. Stability research results demonstrated that BQDs possess high stability performance. The findings revealed that BQDs could be used as a fluorescence nanoprobe for developing a fluorescence “turn-off/turn-on” sensing platform to detect the drug molecule sulfasalazine (SSZ) and Pb<small><sup>2+</sup></small>. The proposed sensor indicates high sensitivity and selectivity towards SSZ, and the linear response range is 1–100 μmol L<small><sup>−1</sup></small> with a detection limit of 0.9 μmol L<small><sup>−1</sup></small>. The quenched fluorescence could be recovered by Pb<small><sup>2+</sup></small> in the range of 40–180 μmol L<small><sup>−1</sup></small> with a detection limit of 39.7 μmol L<small><sup>−1</sup></small>. The proposed “turn off-turn on” sensor gives satisfactory results for practical sample analysis. Meanwhile, the thermodynamic data were estimated, and the corresponding quenching mechanisms were also discussed in detail. Moreover, BQDs had low cytotoxicity, which presented a potential application in cell imaging. They can also be used in the construction of LED and fluorescent film.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5152-5161"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714645","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}
CrystEngCommPub Date : 2025-07-10DOI: 10.1039/D5CE90099A
Maksim D. Kutuzau, Egor Yu. Kaniukov, Elena E. Shumskaya, Victoria D. Bundyukova, Gulnar R. Kalkabay, Maxim V. Zdorovets, Daryn B. Borgekov and Artem L. Kozlovskiy
{"title":"Retraction: The behavior of Ni nanotubes under the influence of environments with different acidities","authors":"Maksim D. Kutuzau, Egor Yu. Kaniukov, Elena E. Shumskaya, Victoria D. Bundyukova, Gulnar R. Kalkabay, Maxim V. Zdorovets, Daryn B. Borgekov and Artem L. Kozlovskiy","doi":"10.1039/D5CE90099A","DOIUrl":"https://doi.org/10.1039/D5CE90099A","url":null,"abstract":"<p >Retraction of ‘The behavior of Ni nanotubes under the influence of environments with different acidities' by Maksim D. Kutuzau <em>et al.</em>, <em>CrystEngComm</em>, 2018, <strong>20</strong>, 3258–3266, https://doi.org/10.1039/C8CE00362A.</p>","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 5030-5030"},"PeriodicalIF":2.6,"publicationDate":"2025-07-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce90099a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671914","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}