CrystEngComm最新文献_第7页

Influence of cobalt on the performance of Pt/CeO2 for CO-PROX at low temperature: reducing the energy of the Pt–O–Ce bond 钴对 Pt/CeO2 在低温下用于 CO-PROX 的性能的影响：降低 Pt-O-Ce 键的能量

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-19 DOI: 10.1039/D4CE00868E

Ao Xu, Jing Zhang, Chunhua Yang, Jinxiao Li, Rensheng Song, Yue Zhao, Yulong Liu, Minghui Lian and Liwei Pan

{"title":"Influence of cobalt on the performance of Pt/CeO2 for CO-PROX at low temperature: reducing the energy of the Pt–O–Ce bond","authors":"Ao Xu, Jing Zhang, Chunhua Yang, Jinxiao Li, Rensheng Song, Yue Zhao, Yulong Liu, Minghui Lian and Liwei Pan","doi":"10.1039/D4CE00868E","DOIUrl":"https://doi.org/10.1039/D4CE00868E","url":null,"abstract":"Cerium oxide-supported platinum nanoparticles are widely used in the CO-PROX reaction. Due to expense and rarity, developing synthetic routes that reduce the platinum load and improve the performance of catalysts is essential. A rod-shaped ceria was used as the support, and a series of PtCox/CeO2-r catalysts with constant low Pt loading of 0.21 wt% were prepared by a co-impregnation method. Combined with the performance using different atomic ratios and characterizations, the catalysts presented strong interaction among Pt, Co and Ce at Co/Pt = 9 and showed the best catalytic performance, making a CO conversion increase of 18.0% at 80 °C but a decrease in the best conversion temperature of 90 °C to 80 °C, as compared with the Pt/CeO2-r catalysts. The enhanced activity of PtCo9/CeO2-r was attributed to the synergistic effect of Pt–Co–Ce and reducing the Pt–O–Ce bond energy, which promoted the redox cycle via the Mars–van Krevelen mechanism. It is helpful in reducing the reaction temperature, widening the temperature window and improving the selectivity of CO2. When the concentration of CO was 10 000 ppm, and the WHSV was 30 000 mL g−1 h−1, the optimal conversion of the catalyst could reach 96.6%, and the optimal conversion temperature was 80 °C.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 45","pages":" 6493-6500"},"PeriodicalIF":2.6,"publicationDate":"2024-10-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664407","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

Construction of a Pr/CDs/SSS/PbO2 composite electrode for highly efficient degradation of organic pollutants† 构建用于高效降解有机污染物的 Pr/CDs/SSS/PbO2 复合电极†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-18 DOI: 10.1039/D4CE00791C

Hui Li, Guiyun Yi, Yuanfeng Wu, Xikui Wang, Baolin Xing and Yulong Zhang

{"title":"Construction of a Pr/CDs/SSS/PbO2 composite electrode for highly efficient degradation of organic pollutants†","authors":"Hui Li, Guiyun Yi, Yuanfeng Wu, Xikui Wang, Baolin Xing and Yulong Zhang","doi":"10.1039/D4CE00791C","DOIUrl":"https://doi.org/10.1039/D4CE00791C","url":null,"abstract":"In this study, a Pr/CDs/SSS/PbO2 electrode with good electrocatalytic activity and superior stability was successfully prepared by an electrodeposition process. XRD results showed that the doping of the Pr element inhibited the PbO2 crystal growth, resulting in the complete disappearance of the α-PbO2 diffraction peaks. Compared with the pure PbO2 electrode, the Pr/CDs/SSS/PbO2 electrode possesses a smaller grain size and a more compact electrode surface structure. In addition, the results of XRD and XPS confirmed that Pr3+ and Pr4+ existed simultaneously in the electrode, which increased the oxygen precipitation over potential (1.96 V) and reduced the interfacial resistance (5.01 Ω) of the Pr/CDs/SSS/PbO2 electrode. Significantly, the prepared Pr/CDs/SSS/PbO2 electrode showed the highest catalytic activity when the electrode was prepared in 5 mmol L−1 of Pr-containing solution, and the degradation of MB by the Pr/CDs/SSS/PbO2 electrode was 98.2% after 180 min of degradation under the conditions: 50 mg L−1 of MB, pH = 5, and 30 mA cm−2 of current density. The removal rate of TOC was 58%, which was much higher than that of the pure PbO2 electrode (3.44%). In general, the Pr/CDs/SSS/PbO2 electrode can be considered an efficient and low-cost anode material for the electrochemical treatment of organic wastewater.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 45","pages":" 6438-6447"},"PeriodicalIF":2.6,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664410","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

Self-assembly properties of zinc(ii) complexes with azo ligands grafted with dodecyl chains: towards supramolecular materials driven by coordination and hydrophobic effect† 十二烷基链接枝偶氮配体锌(ii)配合物的自组装特性：向配位和疏水效应驱动的超分子材料迈进†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-18 DOI: 10.1039/D4CE00983E

Kristina Gak Simić, Ivana Đorđević, Aleksandra Mašulović, Lidija Radovanović, Olivier Jeannin, Franck Camerel and Nemanja Trišović

{"title":"Self-assembly properties of zinc(ii) complexes with azo ligands grafted with dodecyl chains: towards supramolecular materials driven by coordination and hydrophobic effect†","authors":"Kristina Gak Simić, Ivana Đorđević, Aleksandra Mašulović, Lidija Radovanović, Olivier Jeannin, Franck Camerel and Nemanja Trišović","doi":"10.1039/D4CE00983E","DOIUrl":"https://doi.org/10.1039/D4CE00983E","url":null,"abstract":"Two zinc(II) complexes with azopyridine or azopyrimidine featuring dodecyl chains have been synthesized, crystallographically characterized and analyzed in the framework of quantum chemistry. In the mononuclear complex 1, the metal centre has a distorted octahedral geometry with two molecules of 2-(4-dodecyloxyphenylazo)pyrimidine connected in a bidentate fashion, while the remaining coordination sites are occupied by two monodentate nitrate anions. Considering the complex 2, a linear arrangement of three zinc atoms linked by acetate ions was observed. The central zinc atom, situated on the inversion center, is in a nearly perfect octahedral environment, while the outer symmetry-related zinc atoms have a distorted octahedral geometry and they coordinate to three acetate groups and to one molecule of 2-(4-dodecyloxyphenylazo)pyridine in a bidentate manner. In 1, enantiomers locally deracemize so that the coordinated units form homochiral ribbons, while the dodecyl chains from the neighbouring ribbons interdigitate to form layers of molecules. Compound 2 shows a comparable layered packing arrangement. Theoretical investigations of the supramolecular energetic landscape were conducted using density-functional theory (DFT) formalism, quantum theory of atoms in molecules (QTAIM), and natural bond orbital (NBO) computational tools. Quantifying the strength of polar and hydrophobic interactions revealed that H⋯H interactions, hydrophobic in nature, dominate the crystal arrangement of these molecules. The obtained results pave a pathway towards understanding self-organized molecular systems that reach the nano- and micrometer scales.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 45","pages":" 6448-6464"},"PeriodicalIF":2.6,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664398","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

Pharmaceutical salts to improve diffusion permeability of a BCS class III β-blocker drug atenolol† 改善 BCS III 类 β-受体阻滞剂阿替洛尔扩散渗透性的药用盐†

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-17 DOI: 10.1039/D4CE01003E

Daliya K. Shajan, Noopur Pandey, Animesh Ghosh, Anubha Srivastava and Palash Sanphui

{"title":"Pharmaceutical salts to improve diffusion permeability of a BCS class III β-blocker drug atenolol†","authors":"Daliya K. Shajan, Noopur Pandey, Animesh Ghosh, Anubha Srivastava and Palash Sanphui","doi":"10.1039/D4CE01003E","DOIUrl":"https://doi.org/10.1039/D4CE01003E","url":null,"abstract":"Atenolol (ATL) is a cardioselective β1-receptor antagonist used to treat cardiovascular disorders such as hypertension and angina. It belongs to the biopharmaceutical classification system (BCS) class III, for which permeation across the intestinal membrane is the rate-limiting step. This study aims to screen biologically acceptable salts of ATL to improve its diffusion properties using six dicarboxylic acids such as oxalic acid (OXA), fumaric acid (FUM), malic acid (MAL), glutaric acid (GLU), adipic acid (ADP) and pimelic acid (PIM). The organic salts were subjected to solid-state characterization such as powder XRD, single crystal XRD, DSC/TGA, and FT-IR spectroscopy. The crystal structures confirm the proton transfer from the carboxylic acid to the isopropyl amine fraction of ATL. Among the multicomponent salts, ATL forms anhydrous salts with GLU/MAL, whereas ATL–OXA/FUM/ADP/PIM are confirmed to be salt hydrates. Similar to the native drug, all the salts maintained stability for more than 1 month during exposure to 35 ± 5 °C/75 ± 5% relative humidity conditions. In addition, the salts were thermally stable at 50 °C for an hour. The aqueous solubility and diffusion study of the ATL salts (ATL–ADP/FUM/PIM/GLU/MAL/OXA) in pH 6.8 phosphate buffer indicated improved solubility (up to 33-fold) and flux (up to 2.8-fold) compared to the native drug due to ionic interactions between the drug and the counterion. Improved diffusion properties of the ATL salts are partially correlated with their enhanced solubility distribution coefficients and log P of the salt former.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 45","pages":" 6420-6431"},"PeriodicalIF":2.6,"publicationDate":"2024-10-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664394","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 insights into ketanserin salts with aliphatic acids and their physiochemical properties† 从结构上深入了解酮塞林与脂肪族酸的盐类及其理化性质†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-16 DOI: 10.1039/D4CE00738G

Gowtham Kenguva, Smruti Rekha Rout, Tabrez R. Shaikh, Debjani Baidya, Nikita Shelke, Palash Sanphui and Rambabu Dandela

{"title":"Structural insights into ketanserin salts with aliphatic acids and their physiochemical properties†","authors":"Gowtham Kenguva, Smruti Rekha Rout, Tabrez R. Shaikh, Debjani Baidya, Nikita Shelke, Palash Sanphui and Rambabu Dandela","doi":"10.1039/D4CE00738G","DOIUrl":"https://doi.org/10.1039/D4CE00738G","url":null,"abstract":"Ketanserin (KTS), a BCS class II drug, is used as an alpha-blocking serotonin antagonist. The drug decreases blood pressure by lowering peripheral vascular resistance. In order to improve its poor aqueous solubility, multicomponent solid forms of KTS with aliphatic acidic coformers such as maleic acid (MA), fumaric acid (FA), adipic acid (AA), and sulfamic acid (SA) were synthesized via wet granulation. The salts were characterized by XRD, DSC, TGA and single crystal XRD. Proton transfer from acidic coformers to the most basic piperidine nitrogen atom of KTS confirmed salt formation. KTS·FA and KTS·MA are anhydrous salts, while KTS·SA and KTS·AA are hydrates. KTS·SA crystallized as both monohydrate (MH) and dihydrate (DH), with the dihydrate being the more thermodynamically stable phase. The KTS hydrogen-bonded amide dimer is replaced by piperidinium⋯carboxylate/sulfonate ionic heterosynthons in the salts. Hirshfeld surface analysis quantified the non-covalent interactions governing the salt assembly. Solubility studies in 0.1 N HCl (pH 1.2) and phosphate buffer (pH 6.8) revealed improved solubility for all salts compared to KTS, with the order being KTS·SA (DH) > KTS·FA > KTS·MA > KTS·AA > KTS in phosphate buffer. Slight solubility improvement was observed in acidic medium (pH 1.2). KTS salts maintained their integrity in phosphate buffer but transformed into their HCl salts under acidic conditions. The enhanced solubility of KTS·SA (DH) is attributed to higher ΔpKa, polar contacts, extended conformation, and ionic heterosynthons. These new solid forms of KTS present an opportunity to overcome solubility-related bioavailability challenges.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 44","pages":" 6260-6268"},"PeriodicalIF":2.6,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142598752","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

Mechanism of solvent-mediated polymorphic transformation to prepare axitinib form XLI controlled by water activity† 制备阿西替尼 XLI 型的溶剂介导多晶型转化机制受水活性控制†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-16 DOI: 10.1039/D4CE00863D

Tong Li, Jin Zhang, Maolin Li, Haibin Qu, Songgu Wu and Junbo Gong

{"title":"Mechanism of solvent-mediated polymorphic transformation to prepare axitinib form XLI controlled by water activity†","authors":"Tong Li, Jin Zhang, Maolin Li, Haibin Qu, Songgu Wu and Junbo Gong","doi":"10.1039/D4CE00863D","DOIUrl":"https://doi.org/10.1039/D4CE00863D","url":null,"abstract":"Axitinib (AXI) is widely used in the treatment of renal cancer. Due to its molecular structure containing multiple hydrogen bond acceptors and donors, AXI has been reported to exist in five solvent-free polymorphs and over 60 solvates. Among these, form XLI is utilized in clinical treatments due to its stability and efficacy. However, obtaining form XLI through direct solution crystallization is challenging. In this study, a new strategy for the preparation of form XLI was developed, enabling the acquisition of form XLI crystals within a minimum of 140 min via solvent-mediated polymorphic transformation (SMPT) using the AXI SDMF solvate as the precursor. Powder X-ray diffraction (PXRD) and Raman spectroscopy were used to monitor the SMPT process, revealing that the formation of AXI form XLI strongly depended on the water activity of the solvent system. The dissolution of form IV and the nucleation of form XLI were identified as the rate-limiting steps. Online infrared spectroscopy demonstrated that the solvent environment significantly influenced the polymorphic transformation by affecting the molecular conformation and assembly of AXI in solution. Additionally, the effects of temperature, solid content, and solvent composition on the SMPT process were investigated to enhance control over the transformation. Our study provides an efficient method for the preparation of AXI form XLI.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 46","pages":" 6562-6572"},"PeriodicalIF":2.6,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142714017","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

Bulk crystal growth and characterization of non-centrosymmetric single crystal CaTa4O11† 非中心对称单晶 CaTa4O11† 的块晶生长与表征

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-15 DOI: 10.1039/D4CE00949E

Yueshen Zhou, Dongsheng Yuan and Kiyoshi Shimamura

{"title":"Bulk crystal growth and characterization of non-centrosymmetric single crystal CaTa4O11†","authors":"Yueshen Zhou, Dongsheng Yuan and Kiyoshi Shimamura","doi":"10.1039/D4CE00949E","DOIUrl":"https://doi.org/10.1039/D4CE00949E","url":null,"abstract":"Despite that the reported CaO–Ta2O5 phase diagram indicates its incongruent melting behavior, for the first time, we found that bulk single crystals of non-centrosymmetric CaTa4O11 can be grown successfully by the floating-zone method. The as-grown crystal rods (Φ 5–6 mm) have a black and colorless transparent appearance in Ar and O2 growth atmospheres, respectively. Consequently, the O2 atmosphere was selected to optimize its bulk crystal growth. The CaTa4O11 single crystals show good crystallinity with a symmetric X-ray rocking curve for the 004 diffraction peak with an FWHM of 72′′. For this new hexagonal bulk single crystal, its anisotropic optical, dielectric, and thermal properties were characterized. The crystal has a UV cut-off edge at 272 nm and a visible transmittance of ∼75% till 800 nm. When excited by both 254 nm UV and X-ray, it shows a broad-band emission with a peak wavelength of around 427 nm. The dielectric constants ε11 and ε33 were found to be 30 and 52.3, respectively at 1 kHz. Meanwhile, the thermal conductivity along the c-axis is 5.69 W m−1 K−1, which is 1.8 times higher than that along the a-axis, which measures 3.19 W m−1 K−1 at room temperature.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 45","pages":" 6432-6437"},"PeriodicalIF":2.6,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142664412","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

Polymorph transformation of solid drugs and inhibiting strategies 固体药物的多晶型转化和抑制策略

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-15 DOI: 10.1039/D4CE00811A

Yaoguang Feng, Hui Wang, Di Wu, Kui Chen, Na Wang, Ting Wang, Xin Huang, Lina Zhou and Hongxun Hao

引用次数: 0

Rapid and tailorable silver nanoplate (SNP) synthesis for a promising SERS substrate in sulfathiazole detection† 快速、可定制的银纳米板（SNP）合成技术，用于磺胺噻唑检测中前景广阔的 SERS 底物†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-14 DOI: 10.1039/D4CE00835A

Thu Anh Nguyen, Cam N. T. Phan, Tien Nu Hoang Lo, In Park and Khuong Quoc Vo

{"title":"Rapid and tailorable silver nanoplate (SNP) synthesis for a promising SERS substrate in sulfathiazole detection†","authors":"Thu Anh Nguyen, Cam N. T. Phan, Tien Nu Hoang Lo, In Park and Khuong Quoc Vo","doi":"10.1039/D4CE00835A","DOIUrl":"https://doi.org/10.1039/D4CE00835A","url":null,"abstract":"Silver nanoplates (SNPs) are particularly attractive in surface-enhanced Raman scattering (SERS) activity due to their unique physicochemical properties, including localized surface plasmon resonance (LSPR) and strongly electromagnetic “hot spots” in the vicinity of their tips and edges. In this study, we report a novel, rapid, and simplified methodology for preparing SNPs using a one-pot synthesis approach with AgNO3, NaBH4, TSC, PVP, and an oxidation agent, H2O2. By adjusting precursor ratios, the LSPR peak can be easily adjusted from 400 to 800 nm, with a change in morphology from spherical, undefined structures, nano-disks, and triangular. In this study, Na2CO3 was added to the reaction to react with excess H2O2 to obtain long-term stable nanoparticles in a colloidal solution for 21 days. Crystal violet (CV) dye was used as a Raman probe to evaluate the SERS performance of SNP substrates at different diameters (35, 60, 120, 210 nm). The results showed that SERS activity was inverse to the SNP diameter. The finite-difference time domain (FDTD) was employed to compute the E-field around SNPs, indicating that E-field intensity depends on the SNPs' size, shape, and LSPR peak position. The 35 nm SNP substrates exhibited high sensitivity and good reproductivity in detecting CV dye, with a limit of detection (LOD) of 0.020 mg L−1 and a limit of quantification (LOQ) of 0.060 mg L−1. Additionally, SNP substrates can detect sulfathiazole (STZ) at trace-level concentrations, with LOD and LOQ of 0.031 and 0.095 mg L−1, respectively. These studies on silver nanoplate substrates displayed potential for further ultra-trace analysis applications in organic compounds.","PeriodicalId":70,"journal":{"name":"CrystEngComm","volume":" 44","pages":" 6346-6360"},"PeriodicalIF":2.6,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142598771","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

Hydrogen storage of commercially scalable CALF-20: a study at cryogenic and near-ambient temperatures† 可商业扩展的 CALF-20 的氢储存：低温和近常温研究†。

IF 2.6 3区化学

CrystEngComm Pub Date : 2024-10-14 DOI: 10.1039/D4CE00861H

Ashley L. Sutton, M. Munir Sadiq, James I. Mardel and Matthew R. Hill

引用次数: 0