CrystEngComm最新文献

Retraction: l-Phenylalanine l-phenylalaninium bromide – a new nonlinear optical material 撤回：l-苯丙氨酸 l-苯丙氨溴化物--一种新型非线性光学材料

IF 3.1 3区化学

CrystEngComm Pub Date : 2024-06-10 DOI: 10.1039/D4CE90070G

R. Surekha, R. Gunaseelan, P. Sagayaraj and K. Ambujam

引用次数: 0

Prediction of molecular packing characteristics of two-component crystals† 预测双组分晶体的分子堆积特性†

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-06-10 DOI: 10.1039/D4CE00303A

German L. Perlovich and Artem O. Surov

{"title":"Prediction of molecular packing characteristics of two-component crystals†","authors":"German L. Perlovich and Artem O. Surov","doi":"10.1039/D4CE00303A","DOIUrl":"https://doi.org/10.1039/D4CE00303A","url":null,"abstract":"In this paper, we propose an approach based on parameter β, which equals the free volume in a unit cell normalized to the van der Waals volume of the molecules. The analysis was carried out within a cluster including two-component crystals [CF1 + CF2], in which one of the components remains constant (CF1) and the other varies (CF2). Linear correlation equations, such as β(CC) = C + D·β(CF2), linking the β(CC) parameter of the two-component crystals with the similar parameter β(CF2) of the single-component crystal for the strictly fixed temperatures were derived on the basis of the crystallographic experimental data. The coefficients of the correlation equations for different clusters were analyzed. A relationship was discovered between the correlation coefficient D and the HYBOT descriptor describing the donor and acceptor interactions with the other molecules. A graphic method was developed for analyzing the β(CC) parameter for the cocrystals belonging to the same cluster relative to the β parameter values of the individual compounds β(CF1) and β(CF2). The correlation equations derived in the study give an opportunity to evaluate the unit cell volume of a hypothetical cocrystal knowing only the crystal structure of a single-component crystal of one of the cocrystal components.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141448044","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

2-inch semi-polar (112) AlN templates prepared by high-temperature hydride vapor phase epitaxy 通过高温氢化物气相外延制备的 2 英寸半极性 (112) 氮化铝模板

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-06-07 DOI: 10.1039/D4CE00335G

Ting Liu, Chunlei Fang, Maosong Sun, Minghao Chen, Jianli Ji, Zhijie Shen, Yong Lu, Shuxin Tan and Jicai Zhang

{"title":"2-inch semi-polar (112) AlN templates prepared by high-temperature hydride vapor phase epitaxy","authors":"Ting Liu, Chunlei Fang, Maosong Sun, Minghao Chen, Jianli Ji, Zhijie Shen, Yong Lu, Shuxin Tan and Jicai Zhang","doi":"10.1039/D4CE00335G","DOIUrl":"https://doi.org/10.1039/D4CE00335G","url":null,"abstract":"Single-crystal semi-polar (11<img>2) AlN films are grown on 2-inch m-plane sapphire substrates by high-temperature hydride vapor phase epitaxy (HVPE). The introduction of the sapphire nitridation pretreatment and low-temperature AlN buffer layer suppresses the formation of undesired (10<img>3) and (10<img>1) AlN, leading to the desired single-crystal (11<img>2) AlN film. The high growth temperature promotes a shift in growth mode from three-dimensional islands to two-dimensional step flow. This facilitates grain coalescence, resulting in the formation of well-defined macro steps on the (11<img>2) AlN surface. The 9.02 μm-thick (11<img>2) AlN film exhibits excellent crystalline quality, as evidenced by the narrow full widths at half maximum of 547′′ and 634′′ for the X-ray rocking curves measured along the [11<img>3]AlN and [1<img>00]AlN directions, respectively. The surface of the 2-inch (11<img>2) AlN film is free of cracks and unmerged grains, providing a suitable substrate for the subsequent epitaxial growth of (11<img>2) AlN light emitter layers.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141448050","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

Structural optimization of novel one-dimensional composites based on in situ – grown 1D CNTs with an amorphous structure and 2D MoS2 nanosheets for improved Li storage† 基于原位生长的无定形结构一维 CNT 和二维 MoS2 纳米片的新型一维复合材料的结构优化，以提高锂存储性能†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-06-06 DOI: 10.1039/D4CE00382A

Zhiming Cheng, Zunxian Yang, Yuliang Ye, Songwei Ye, Hongyi Hong, Zhiwei Zeng, Zongyi Meng, Qianting Lan, Hui Zhang, Ye Chen, Jiaxiang Wang, Yuting Bai, Xudong Jiang, Benfang Liu, Jiajie Hong, Tailiang Guo, Zhenzhen Weng and Yongyi Chen

{"title":"Structural optimization of novel one-dimensional composites based on in situ – grown 1D CNTs with an amorphous structure and 2D MoS2 nanosheets for improved Li storage†","authors":"Zhiming Cheng, Zunxian Yang, Yuliang Ye, Songwei Ye, Hongyi Hong, Zhiwei Zeng, Zongyi Meng, Qianting Lan, Hui Zhang, Ye Chen, Jiaxiang Wang, Yuting Bai, Xudong Jiang, Benfang Liu, Jiajie Hong, Tailiang Guo, Zhenzhen Weng and Yongyi Chen","doi":"10.1039/D4CE00382A","DOIUrl":"https://doi.org/10.1039/D4CE00382A","url":null,"abstract":"Molybdenum disulfide is considered an excellent anode material for lithium-ion batteries due to its unique structure and high specific capacity. However, molybdenum disulfide's inherent low ionic transport rate and low intrinsic conductivity have limited its application in lithium-ion batteries. Compounding with carbon materials is an effective way to overcome these limitations in the application of molybdenum disulfide. In this work, the effect of carbon layer on the growth of molybdenum disulfide was systematically investigated in order to disclose the role and influence of carbon in composites with molybdenum disulfide. Furthermore, our work provides an effective method for the structural optimization of one-dimensional composites based on carbon and molybdenum disulfide just by controlling the ratio of carbon precursor to molybdenum source during its formation. After structural optimization, effective MoS2@C composite materials were successfully synthesized, which exhibited greatly enhanced electrical conductivity and structural stability and maintained a specific capacity of 800.4 mA h g−1 even after 1200 cycles at a current density of 1 A g−1 possibly due to the excellent specific capacity of molybdenum disulfide.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141448049","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 constructed bimetallic sulfide heterostructures on 3D graphene for efficient lithium storage 在三维石墨烯上原位构建双金属硫化物异质结构，实现高效锂存储

IF 3.1 3区化学

CrystEngComm Pub Date : 2024-06-05 DOI: 10.1039/d4ce00264d

xiuzhen wang, Yangbo Cai, chenyu Wu, wei kong, Tao Wei

引用次数: 0

Welcome from the new co-Editors-in-Chief of CrystEngComm 来自《CrystEngComm》新任联合主编的欢迎辞

IF 3.1 3区化学

CrystEngComm Pub Date : 2024-06-05 DOI: 10.1039/D4CE90063D

Christian J. Doonan and C. Malla Reddy

引用次数: 0

Synthesis and modification of LiFePO4 lithium-ion battery cathodes: A mini review LiFePO4 锂离子电池正极的合成与改性：微型综述

IF 3.1 3区化学

CrystEngComm Pub Date : 2024-06-05 DOI: 10.1039/d4ce00507d

Junjie Yang, Nianhua Guan, Chenxuan Xu, Linjun Si, Binbin Wen, Jianping Yuan, Huachao Yang, Hua Zhong, Xiaoming Lin, Yongbo Wu

{"title":"Synthesis and modification of LiFePO4 lithium-ion battery cathodes: A mini review","authors":"Junjie Yang, Nianhua Guan, Chenxuan Xu, Linjun Si, Binbin Wen, Jianping Yuan, Huachao Yang, Hua Zhong, Xiaoming Lin, Yongbo Wu","doi":"10.1039/d4ce00507d","DOIUrl":"https://doi.org/10.1039/d4ce00507d","url":null,"abstract":"As a landmark technology, lithium-ion batteries (LIBs) have a significant position in human life, whose cathodes are important components and play a pivotal role in the overall battery performance. Among the mainstream cathode materials, LiFePO4 (LFP) is deemed to be suitable candidates as power sources for electric vehicles (EVs) owing to its abundant resource, low cost, and high safety, whose subpar electronic/ion conductivity remains fatal demerits. To coup with these issues, relentless endeavours have been dedicated to synthetic route optimisation and modification of bulk LFP. In this regard, this paper evaluates the synthetic routes (solid-state, sol-gel, hydro/solvothermal, and co-precipitation methods) and modification methodologies (surface modification, morphological engineering, and cation doping) of LFP materials beginning with their fundamental mechanism in lithium storage. To better direct the design and development of LFP-based electrodes, advantages and challenges of various synthetic/modification methods are proposed by case analysis. Finally, perspectives on the future development of LFP materials and LFP-based LIBs are envisaged.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141258913","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

Avoiding pits on the energy landscape – alternative strategies for stabilizing nateglinide co-amorphous systems 避免能量景观上的洼地--稳定纳格列奈共晶系统的替代策略

IF 3.1 3区化学

CrystEngComm Pub Date : 2024-06-04 DOI: 10.1039/d4ce00195h

Joana F. C. Silva, Małgorzata Jasiurkowska-Delaporte, Pedro S. Pereira Silva, Manuela Ramos Silva, M. Ermelinda S. Eusébio, Mário T. S. Rosado

{"title":"Avoiding pits on the energy landscape – alternative strategies for stabilizing nateglinide co-amorphous systems","authors":"Joana F. C. Silva, Małgorzata Jasiurkowska-Delaporte, Pedro S. Pereira Silva, Manuela Ramos Silva, M. Ermelinda S. Eusébio, Mário T. S. Rosado","doi":"10.1039/d4ce00195h","DOIUrl":"https://doi.org/10.1039/d4ce00195h","url":null,"abstract":"Amorphous solid phases can be represented by shallow basins in the potential energy hypersurface. Glasses formed by substances with prolific crystal polymorphism, such as nateglinide, an anti-diabetes drug, are susceptible to greater kinetical instability. Their energy landscape is characterized by deep pits in an accessible range, into which the supramolecular configuration can fall, when the amorphous solid relaxes to some crystalline polymorph. Alternative co-amorphization strategies are explored in this work to overcome the crystallization of nateglinide amorphous phases, namely by comparing two synthetic approaches, cryo-milling and quench-cooling, for a dual-drug system in combination with ranolazine. An alternative co-former, the essential amino-acid tryptophan, was also used for the synthesis of a cryo-milled nateglinide co-amorphous system. Enhanced kinetical stability for up to 8 months is achieved with both multicomponent systems. Their physico-chemical characterization in 3 molar ratios is accompanied by the study of their relaxation processes by broadband dielectric spectroscopy. Despite the higher glass transition temperatures obtained for the cryo-milled co-amorphous system with tryptophan, the co-amorphous salt system with ranolazine was found to have higher kinetical stability upon heating or ageing.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141259178","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

Line group approach for quantum chemical study of intrinsic helical twist of ultrathin tellurium nanorods† 用线群方法对超薄碲纳米棒的内在螺旋扭曲进行量子化学研究

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-06-03 DOI: 10.1039/D4CE00352G

Vitaly V. Porsev, Andrei V. Bandura and Robert A. Evarestov

{"title":"Line group approach for quantum chemical study of intrinsic helical twist of ultrathin tellurium nanorods†","authors":"Vitaly V. Porsev, Andrei V. Bandura and Robert A. Evarestov","doi":"10.1039/D4CE00352G","DOIUrl":"10.1039/D4CE00352G","url":null,"abstract":"The results of quantum chemical modeling of the structure and electronic properties of tellurium nanorods using two different approaches to describing the symmetry of these objects are presented. The first one is based on the consideration of tellurium nanorods within the framework of subgroups of the P3121 space group of a bulk tellurium crystal (crystallographic rod groups L3121 and L31), which specify the order of the helical axis strictly equal to 3. The second one considers nanorods within the framework of the line group theory, which allows for a continuous change in the order of the helical axis for 1D objects and by this way to discuss the effects of the nanorod torsion. It is shown that in the absence of symmetry restrictions, the order of the helical axis of tellurium nanorods is greater than the crystallographic value 3, but tends to it with increasing of nanorod thickness. Therefore, the corresponding rod groups should be considered only as groups to which the true line group symmetry of the nanorods asymptotically tends as their thickness increases. For nanorods obtained experimentally, the difference between the true and crystallographic helical axis orders is so small that it is practically invisible at the nanometer level, but manifests itself at the mesoscale, leading to a visually observable helical twist of tellurium nanorods (see A. Londoño-Calderon et al. Nanoscale, 2021, 13, 9606). The dependences of the electronic band gap of nanorods on torsion are presented. Nanorod of a certain thickness has its own features of the electronic structure, which can be explained by the evolution of the topology of electronic bands in the helical Brillouin zone.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":2.6,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141259156","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

Theoretical and experimental study of pharmaceutical salts: A case of Trimethoprim 药用盐的理论和实验研究：甲氧苄啶的案例

IF 3.1 3区化学

CrystEngComm Pub Date : 2024-06-03 DOI: 10.1039/d4ce00345d

Liang Zhang, Di Wu, Menglong Zhang, Fuhai Yu, Ying Bao, Chuang Xie, Baohong Hou, Dingding Jing, Chuntao Zhang, Wei Chen

{"title":"Theoretical and experimental study of pharmaceutical salts: A case of Trimethoprim","authors":"Liang Zhang, Di Wu, Menglong Zhang, Fuhai Yu, Ying Bao, Chuang Xie, Baohong Hou, Dingding Jing, Chuntao Zhang, Wei Chen","doi":"10.1039/d4ce00345d","DOIUrl":"https://doi.org/10.1039/d4ce00345d","url":null,"abstract":"Trimethoprim (TMP) is a bacterial dihydroreductase inhibitor with broad-spectrum antibacterial properties. However, its oral absorption is limited by its low water solubility. Salification is one of the effective methods to solve this problem. This work proposes an efficient method for screening TMP’s salts using the conductor-like screening model for real solvents (COSMO-RS) model. 200 commonly compounds were introduced as candidates for screening. As a result, 39 hit compounds were subjected to experimental liquid-assisted grinding (LAG) with TMP, then 25 new solid phases were confirmed by PXRD. Solvent evaporation method was further used to acquire eight single crystals of TMP salts, whose structures were elucidated by single-crystal X-ray diffraction. The power X-ray diffraction, differential scanning calorimetry, thermogravimetric analysis, and Fourier-transform infrared spectroscopy were employed to characterize seven of the TMP salts. Then, atoms-in-molecules was used to analyze intermolecular hydrogen bonding interactions in salts. Finally, we tested the equilibrium solubility and dissolution rate of the salt, which exhibited an increase in solubility. In a word, it is an effective screening method to obtain the TMP salts combined with the COSMO-RS model and LAG method, which can be widely applied to other systems for screening of the target salts.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141259088","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