CrystEngComm最新文献

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-17 DOI: 10.1039/D5CE00525F

Gianfranco Ulian, Francesca Ranellucci and Giovanni Valdrè

{"title":"Cross-correlated experimental and theoretical characterisation of orpiment As2S3, a potential material for new advanced technological applications†","authors":"Gianfranco Ulian, Francesca Ranellucci and Giovanni Valdrè","doi":"10.1039/D5CE00525F","DOIUrl":"https://doi.org/10.1039/D5CE00525F","url":null,"abstract":"In the ever-growing search for new materials in optical, electronic and photovoltaic applications, chalcogenides, such as amorphous diarsenic trisulfide (As2S3), are being deeply investigated. However, very few and incomplete data are available on crystalline As2S3 (space group P21/n), known as mineral orpiment. In the present work, several experimental techniques were employed to analyse the crystal structure, morphology, chemical composition and vibrational properties of the bulk and mechanically cleaved (010) orpiment surface. Also, cross-correlated atomic-scale ab initio simulations corroborated and explained the new experimental data. Orpiment showed a semiconducting behaviour, with an indirect band gap of 2.44 eV and an optical Γ–Γ gap of 2.63 eV, which agrees with previous optical-absorption edge measurements. Furthermore, the complete stiffness tensor and the phonon band structure were reported for the first time. All these quantities are of utmost importance for devising new possible applications of crystalline orpiment in the technological and materials science fields.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5126-5139"},"PeriodicalIF":2.6,"publicationDate":"2025-07-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00525f?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714643","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}

引用次数: 0

Multistage pore structure in Bi2Te3/SiC composites: achieving lower thermal conductivity and enhanced thermoelectric Performance† Bi2Te3/SiC复合材料的多级孔隙结构：实现更低的导热系数和增强的热电性能

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-16 DOI: 10.1039/D5CE00519A

Oju Kwon, Minsu Kim, Jaeyeon Kim, Jaekyung Lee, Subin Lee, Jaeho Lee and Jooheon Kim

{"title":"Multistage pore structure in Bi2Te3/SiC composites: achieving lower thermal conductivity and enhanced thermoelectric Performance†","authors":"Oju Kwon, Minsu Kim, Jaeyeon Kim, Jaekyung Lee, Subin Lee, Jaeho Lee and Jooheon Kim","doi":"10.1039/D5CE00519A","DOIUrl":"https://doi.org/10.1039/D5CE00519A","url":null,"abstract":"This study presents a novel approach to enhancing thermoelectric performance by developing Bi2Te3/SiC composites with a multistage pore structure aimed at reducing thermal conductivity. The composites were synthesized using a combination of hydroxylation, silane functionalization, and CTAB surface modification to ensure improved interfacial interactions and a well-dispersed composite structure. The introduction of a multistage pore network resulted in enhanced phonon scattering, leading to a significant reduction in thermal conductivity to 0.19 W m−1 K−1. Consequently, the figure of merit (ZT) reached a remarkable value of 0.53 at 300 K, showcasing the effectiveness of multistage pore engineering in balancing phonon suppression and electrical transport. These findings indicate that the multistage pore structures and surface-functionalization techniques are an effective strategy for enhancing thermoelectric materials by optimizing phonon scattering and charge transport.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5173-5183"},"PeriodicalIF":2.6,"publicationDate":"2025-07-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714647","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}

引用次数: 0

AlN/Ti2CO2 van der Waals heterostructure: a direct Z-scheme photocatalyst for efficient photocatalytic water splitting† AlN/Ti2CO2 van der Waals异质结构：用于高效光催化水分解的直接z型光催化剂

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-11 DOI: 10.1039/D5CE00549C

Yanfei Li, Zhi Xiao, Wen Qiao, Ru Bai, Tiejun Zhou and Shiming Yan

{"title":"AlN/Ti2CO2 van der Waals heterostructure: a direct Z-scheme photocatalyst for efficient photocatalytic water splitting†","authors":"Yanfei Li, Zhi Xiao, Wen Qiao, Ru Bai, Tiejun Zhou and Shiming Yan","doi":"10.1039/D5CE00549C","DOIUrl":"https://doi.org/10.1039/D5CE00549C","url":null,"abstract":"This study proposes a direct Z-scheme AlN/Ti2CO2 van der Waals (VdWs) heterostructure for efficient photocatalytic water splitting. Through first-principles calculations, we systematically investigated the structural stability, electronic properties, carrier dynamics, and photocatalytic performance of the AlN/Ti2CO2 van der Waals heterostructure. The electronic structure calculations indicate that the heterostructure has a type-II alignment and exhibits high carrier mobilities. The built-in electric field at the interface facilitates Z-scheme charge transfer, preserving high redox potentials for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The free energy calculation indicates that the AlN/Ti2CO2 heterostructure has high activity for overall water splitting. The heterostructure achieves broad visible-light absorption with significantly improved coefficients compared to individual monolayers. Strain engineering can be employed to modulate the bandgap, band edge positions and light absorption, thereby optimizing the photocatalytic water-splitting performance of the heterostructure. These findings highlight the AlN/Ti2CO2 heterostructure as a promising, tunable photocatalyst for solar-driven water splitting, offering a framework for designing high-efficiency, low-carbon hydrogen production systems.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5193-5203"},"PeriodicalIF":2.6,"publicationDate":"2025-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714649","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}

引用次数: 0

Retraction: The behavior of Ni nanotubes under the influence of environments with different acidities 缩回：镍纳米管在不同酸度环境影响下的行为

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-10 DOI: 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

引用次数: 0

Constructing insensitive heat-resistant energetic materials via hydrazo bridge mediated resonance-assisted hydrogen bonds† 利用偶联桥介导的共振辅助氢键构建不敏感耐热含能材料

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-07-01 DOI: 10.1039/D5CE00494B

Xing Zhang, Linhu Pan, Min Li, Jianquan Jing, Honglei Xia and Qinghua Zhang

{"title":"Constructing insensitive heat-resistant energetic materials via hydrazo bridge mediated resonance-assisted hydrogen bonds†","authors":"Xing Zhang, Linhu Pan, Min Li, Jianquan Jing, Honglei Xia and Qinghua Zhang","doi":"10.1039/D5CE00494B","DOIUrl":"https://doi.org/10.1039/D5CE00494B","url":null,"abstract":"Constructing heat-resistant explosives (Td > 350 °C) has become an important direction in the field of energetic materials. Herein, a new heat-resistant energetic compound, 6,6′-(hydrazine-1,2-diyl)bis(8-nitro-[1,2,4]triazolo[4,3-b]pyridazine-3,7-diamine), namely HDP, was designed and synthesized based on the combined strategies of the hydrazo bridge and resonance-assisted hydrogen bonds (RAHBs). HDP exhibits a striking peak thermal decomposition temperature (Td = 374.6 °C), which is more outstanding than that of the recently reported hydrazo bridge heat-resistant molecules and even higher than that of the widely used heat-resistant explosives HNS (Td = 349 °C), TATB (Td = 360 °C), and PYX (Td = 377 °C). Moreover, HDP exhibits good mechanical sensitivities (IS = 40 J, FS = 360 N). Theoretical calculations reveal that stronger RAHBs are conducive to the high planarity of molecules and strong interactions in crystals. These findings indicate that the hydrazo bridge mediated RAHBs are an effective strategy to enhance thermal stability and to reduce sensitivity.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 5021-5029"},"PeriodicalIF":2.6,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671913","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}

引用次数: 0

H/F replacement in secondary alcohols of sydnones as examples of isostructural OH⋯OC hydrogen bonded dimer structures† 作为同构OH， OC氢键二聚体结构†的例子，在双酮仲醇中的H/F置换

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-06-30 DOI: 10.1039/D5CE00492F

Florea Dumitrascu, Marcel Mirel Popa, Sergiu Shova, Isabela C. Man, Constantin Draghici and Mino R. Caira

{"title":"H/F replacement in secondary alcohols of sydnones as examples of isostructural OH⋯OC hydrogen bonded dimer structures†","authors":"Florea Dumitrascu, Marcel Mirel Popa, Sergiu Shova, Isabela C. Man, Constantin Draghici and Mino R. Caira","doi":"10.1039/D5CE00492F","DOIUrl":"https://doi.org/10.1039/D5CE00492F","url":null,"abstract":"Two new crystal structures of 4-acetyl-3-aryl-sydnones and their corresponding secondary alcohols obtained by hydrogenation of the acetyl ketone group were obtained and investigated by single-crystal X-ray diffraction, Hirshfeld analysis and DFT. Rather scarce in the CCDC database, 4-acetyl-3-aryl-sydnones presented interesting crystal features and by replacing the C<img>O group with a secondary O–H group, two new isostructural compounds were obtained revealing H/F isosteric replacement and strong O–H⋯O<img>C (sydnone) dimers, as well as attractive anti-parallel sydnone⋯sydnone electrostatic interactions directing the molecular packing. The OH⋯O<img>C hydrogen bonds detected previously by IR spectroscopy were confirmed by X-ray diffraction analysis. By changing the position of the secondary alcohol, from the sydnone ring to the para position of the phenyl ring, infinite OH⋯O<img>C driven arrays are obtained instead of dimers. DFT calculations were employed to investigate the H-bonded dimers and find reliable evidence of isostructurality by H/F replacement.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5162-5172"},"PeriodicalIF":2.6,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714646","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}

引用次数: 0

Structurally controllable Cd(ii)-based luminescent metal–organic frameworks for efficient detection of antibiotics in water† 结构可控的镉基发光金属有机框架用于水中抗生素的高效检测

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-06-28 DOI: 10.1039/D5CE00250H

Ning Xu, Yulong Zhou, Yexin Shen, Rui Li, Qinghua Zhang and Xiandong Zhu

{"title":"Structurally controllable Cd(ii)-based luminescent metal–organic frameworks for efficient detection of antibiotics in water†","authors":"Ning Xu, Yulong Zhou, Yexin Shen, Rui Li, Qinghua Zhang and Xiandong Zhu","doi":"10.1039/D5CE00250H","DOIUrl":"https://doi.org/10.1039/D5CE00250H","url":null,"abstract":"Antibiotics have spread to natural waters due to their widespread use, posing a significant threat to the environment. It is of great importance to prepare sensing materials that enable rapid, simple and highly selective detection of antibiotics in water. Herein, two luminescent metal–organic frameworks (LMOFs) {[NaCd2(bmipia)·Me2NH2]·5DMF·5H2O}n (FCS-7) and {[Cd2(bmipia)·2Me2NH2]·8DMF·2H2O}n (FCS-8) were successfully prepared from Cd(II) ions and 5-N,N-bis(5-methylisophthalic acid) amino isophthalic acid (H6bmipia), a semi-rigid carboxylic acid ligand, using a one-step solvothermal method. FCS-7 and FCS-8 exhibit different structural characteristics. Due to its stable three-dimensional (3D) topology and remarkable luminescence properties, FCS-7 can be used for the supersensitive detection of a wide range of antibiotics in water. Particularly noteworthy is that the fluorescence quenching constant of FCS-7 for nitrofurazolidone (NFZ) was as high as 121 170.44 M−1, with a limit of detection (LOD) of 92 μg L−1, whereas the fluorescence detection performance of FCS-8 was unsatisfactory. Furthermore, FCS-7 exhibits prominent anti-interference ability and good recyclability in the detection of NFZ.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 30","pages":" 5204-5212"},"PeriodicalIF":2.6,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144714650","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}

引用次数: 0

In situ Raman scattering investigation of crystal phase transition in isotactic polybutene-1† 等规聚丁烯-1†晶体相变的原位拉曼散射研究

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-06-26 DOI: 10.1039/D5CE00329F

Jiangqing Li, Lekang Zhang, Lars Rosgaard Jensen, Donghong Yu, Jesper de Claville Christiansen and Shichun Jiang

{"title":"In situ Raman scattering investigation of crystal phase transition in isotactic polybutene-1†","authors":"Jiangqing Li, Lekang Zhang, Lars Rosgaard Jensen, Donghong Yu, Jesper de Claville Christiansen and Shichun Jiang","doi":"10.1039/D5CE00329F","DOIUrl":"https://doi.org/10.1039/D5CE00329F","url":null,"abstract":"iPB-1, known as golden plastic, exhibits remarkable physical and mechanical properties such as superior creep and stress resistance, high toughness stiffness, and tear strength, surpassing those of PE and PP. However, its widespread industrial application is limited by certain drawbacks, primarily related to its complex polymorphic behavior, which is not yet fully understood. In this study, iPB-1 was investigated in situ during heating, cooling, and crystal-phase transition by Raman spectra combining DSC and WAXS. The recorded results show that the scattering intensities around the shift bands at 847 and 883 cm−1 (corresponding to form I and form II, respectively) in the Raman spectra can be used to trace the melting, crystallization, and transition of iPB-1. The form I and form II corresponding normalized Raman peak intensity show that the formation of the former occurs earlier than the decreasing of the latter on a logarithmic time scale. Guided by the well-known saying natura non facit saltus, a transition mechanism was proposed, which would be beneficial for the industrial applications of iPB-1.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 4941-4946"},"PeriodicalIF":2.6,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671904","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}

引用次数: 0

Controlled microcrystallization for in situ photocrystallography: optimizing crystal size and habit† 原位光晶体学控制微结晶：优化晶体尺寸和习惯†

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-06-25 DOI: 10.1039/D5CE00367A

Sam G. Lewis, Ben A. Coulson, Kenneth D. M. Harris, Anna J. Warren, Mark R. Warren and Lauren E. Hatcher

{"title":"Controlled microcrystallization for in situ photocrystallography: optimizing crystal size and habit†","authors":"Sam G. Lewis, Ben A. Coulson, Kenneth D. M. Harris, Anna J. Warren, Mark R. Warren and Lauren E. Hatcher","doi":"10.1039/D5CE00367A","DOIUrl":"https://doi.org/10.1039/D5CE00367A","url":null,"abstract":"While advanced crystallization methods controlling microcrystal size and shape are common for pharmaceutical targets, there are few examples where such methods are applied to inorganic functional materials. This is surprising, considering the impact of particle size on numerous useful properties. As an archetypal photoswitch exhibiting photoinduced linkage isomerism (PLI), sodium nitroprusside dihydrate (SNP·2H2O) is an ideal prototype for the design of advanced inorganic microcrystallization approaches. Slow evaporation in water characteristically gives long (>1 mm) lath-like crystals with a broad size distribution. These samples are undesirable for in situ photocrystallography, where small crystals of ideally plate habit are preferred to maximize light penetration. This article explores the influence of solvent, temperature and crystallization method on the formation of homogeneous microcrystal batches of SNP·2H2O at small (ca. 5 mL) scale, targeting a plate-like habit and an average size of (50 ± 10) μm in the two dimensions parallel to the plate. Successful experiments utilize an acetonitrile antisolvent methodology, delivering a narrow crystal size distribution in the correct range. Steady-state photocrystallography measurements on crystals grown by controlled vs. uncontrolled methodologies showcase how regulating crystal particle attributes can minimise variability in the excited state population, reinforcing the importance of these parameters for real photoswitching applications where achieving a reproducible response is often key. A previously unknown mixed methanol : water solvate of SNP is also reported that is metastable in air.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 4965-4975"},"PeriodicalIF":2.6,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/ce/d5ce00367a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671907","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}

引用次数: 0

Construction of novel Mn-based metal–organic frameworks for regioselective cross-dehydrogenative coupling of coumarins and dimethylanilines† 香豆素与二甲苯胺区域选择性交叉脱氢偶联新型锰基金属-有机骨架的构建

IF 2.6 3区化学

CrystEngComm Pub Date : 2025-06-24 DOI: 10.1039/D5CE00478K

Qing Sun, Chen Yang, Shaoyang Han, Xin Liu, Meichao Li and Zhenlu Shen

{"title":"Construction of novel Mn-based metal–organic frameworks for regioselective cross-dehydrogenative coupling of coumarins and dimethylanilines†","authors":"Qing Sun, Chen Yang, Shaoyang Han, Xin Liu, Meichao Li and Zhenlu Shen","doi":"10.1039/D5CE00478K","DOIUrl":"https://doi.org/10.1039/D5CE00478K","url":null,"abstract":"Coumarin derivatives, especially C3-substituted coumarins, exhibit promising biological activities, but efficient and sustainable methods for their synthesis remain a challenge. This work reports the development of a novel manganese-based metal–organic framework (MOF), Mn-CDC (CDC = 9H-carbazole-2,7-dicarboxylate), as an effective catalyst for the regioselective C3 C–H functionalization of coumarins with N,N-dimethylanilines. Mn-CDC was characterized by single-crystal X-ray diffraction, powder X-ray diffraction, thermogravimetric analysis, scanning electron microscopy, and X-ray photoelectron spectroscopy. Under optimized conditions, Mn-CDC catalyzed the cross-dehydrogenative coupling of coumarins and N,N-dimethylanilines with yields up to 74%, demonstrating good tolerance to a wide range of substituents on both substrates. Compared with Mn-CDC, a bimetallic catalyst, Mn/Co-CDC, showed insufficient catalytic activity under similar reaction conditions. Mechanistic studies indicated that the reaction proceeded via a radical pathway, with Mn3+ playing a crucial role in the catalytic cycle. The catalyst retained 60% activity after five cycles, highlighting its potential for sustainable, recyclable catalysis. This work provided a promising strategy to construct porous crystalline materials for the synthesis of biologically active compounds.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 29","pages":" 4985-4991"},"PeriodicalIF":2.6,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144671909","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}

引用次数: 0