ChemistryOpen最新文献

{"title":"Flexible High Lithium-Ion Conducting PEO-Based Solid Polymer Electrolyte with Liquid Plasticizers for High Performance Solid-State Lithium Batteries","authors":"Ayaka Abe,&nbsp;Prof. Dr. Daisuke Mori,&nbsp;Zhichao Wang,&nbsp;Prof. Dr. Sou Taminato,&nbsp;Prof. Dr. Yasuo Takeda,&nbsp;Prof. Dr. Osamu Yamamoto,&nbsp;Prof. Dr. Nobuyuki Imanishi","doi":"10.1002/open.202400041","DOIUrl":"10.1002/open.202400041","url":null,"abstract":"<p>Lithium-ion secondary batteries (LIB) with high energy density have attracted much attention for electric vehicle (EV) applications. However, LIBs have a safety problem because these batteries contain a flammable organic electrolyte. As such, all-solid secondary batteries that are not flammable have been extensively reported recently. In this study, we have focused on polymer electrolytes, which is flexible and is expected to address the safety problem. However, the conventional polymer electrolytes have low electrial conductivity at room temperature. Various attempts have been made to solve this problem, such as the addition of inorganic fillers and ionic liquids; however, these composite polymer electrolytes have not yet reached a practical level of lithium-ion conductivity. In this study, high electrical conductivity and lithium dendrite formation-free PEO based composite electrolytes are developed with both a filler of Li_6,4La₃Zr_1.4Ta_0.6O₁₂ and liquid plasticizers of tetraethylene glycol dimethyl ether and 1,2 dimethoxyethane. The proposed flexible polymer electrolyte shows a high electrical conduciviy of 6.01×10⁻⁴ S cm⁻¹ at 25 °C.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400041","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140592224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Product Distribution of Steady–State and Pulsed Electrochemical Regeneration of 1,4-NADH and Integration with Enzymatic Reaction","authors":"Mohammed Ali Saif Al-Shaibani,&nbsp;Thaleia Sakoleva,&nbsp;Dr. Luka A. Živković,&nbsp;Dr. Harry P. Austin,&nbsp;Dr. Mark Dörr,&nbsp;Dr. Liane Hilfert,&nbsp;Prof. Edgar Haak,&nbsp;Prof. Uwe T. Bornscheuer,&nbsp;Dr. Tanja Vidaković-Koch","doi":"10.1002/open.202400064","DOIUrl":"10.1002/open.202400064","url":null,"abstract":"<p>The direct electrochemical reduction of nicotinamide adenine dinucleotide (NAD⁺) results in various products, complicating the regeneration of the crucial 1,4-NADH cofactor for enzymatic reactions. Previous research primarily focused on steady–state polarization to examine potential impacts on product selectivity. However, this study explores the influence of dynamic conditions on the selectivity of NAD⁺ reduction products by comparing two dynamic profiles with steady-state conditions. Our findings reveal that the main products, including 1,4-NADH, several dimers, and ADP-ribose, remained consistent across all conditions. A minor by–product, 1,6-NADH, was also identified. The product distribution varied depending on the experimental conditions (steady state vs. dynamic) and the concentration of NAD⁺, with higher concentrations and overpotentials promoting dimerization. The optimal yield of 1,4-NADH was achieved under steady–state conditions with low overpotential and NAD⁺ concentrations. While dynamic conditions enhanced the 1,4-NADH yield at shorter reaction times, they also resulted in a significant amount of unidentified products. Furthermore, this study assessed the potential of using pulsed electrochemical regeneration of 1,4-NADH with enoate reductase (XenB) for cyclohexenone reduction.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400064","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140592130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Hydrodesulfurization of Dibenzothiophene: A Machine Learning Approach","authors":"Dr. Guadalupe Castro,&nbsp;Dr. Julián Cruz-Borbolla,&nbsp;Dr. Marcelo Galván,&nbsp;Dr. Alfredo Guevara-García,&nbsp;Dr. Joel Ireta,&nbsp;Dr. Myrna H. Matus,&nbsp;Dr. Amilcar Meneses-Viveros,&nbsp;Dr. Luis Ignacio Perea-Ramírez,&nbsp;Miriam Pescador-Rojas","doi":"10.1002/open.202400062","DOIUrl":"10.1002/open.202400062","url":null,"abstract":"<p>The hydrodesulfurization (HDS) process is widely used in the industry to eliminate sulfur compounds from fuels. However, removing dibenzothiophene (DBT) and its derivatives is a challenge. Here, the key aspects that affect the efficiency of catalysts in the HDS of DBT were investigated using machine learning (ML) algorithms. The conversion of DBT and selectivity was estimated by applying Lasso, Ridge, and Random Forest regression techniques. For the estimation of conversion of DBT, Random Forest and Lasso offer adequate predictions. At the same time, regularized regressions have similar outcomes, which are suitable for selectivity estimations. According to the regression coefficient, the structural parameters are essential predictors for selectivity, highlighting the pore size, and slab length. These properties can connect with aspects like the availability of active sites. The insights gained through ML techniques about the HDS catalysts agree with the interpretations of previous experimental reports.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400062","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140592127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"An Iridium Complex as Bidentate Halogen Bond-Based Anion Receptor Featuring an IncreasedOptical Response","authors":"Robin Kampes,&nbsp;Avinash Chettri,&nbsp;Dr. Maria Sittig,&nbsp;Guangjun Yang,&nbsp;Dr. Stefan Zechel,&nbsp;Dr. Stephan Kupfer,&nbsp;Dr. Martin D. Hager,&nbsp;Prof. Dr. Benjamin Dietzek-Ivanšić,&nbsp;Prof. Dr. Ulrich S. Schubert","doi":"10.1002/open.202300183","DOIUrl":"10.1002/open.202300183","url":null,"abstract":"<p>We present a luminescent Ir(III) complex featuring a bidentate halogen bond donor site capable of strong anion binding. The tailor-made Ir(III)(L)₂ moiety offers a significantly higher emission quantum yield (8.4 %) compared to previous Ir(III)-based chemo-sensors (2.5 %). The successful binding of chloride, bromide and acetate is demonstrated using emission titrations. These experiments reveal association constants of up to 1.6×10⁵ M⁻¹. Furthermore, a new approach to evaluate the association constant by utilizing the shift of the emission was used for the first time. The experimentally observed characteristics are supported by quantum chemical simulations.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-04-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202300183","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140592106","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Front Cover:(ChemistryOpen 4/2024)","authors":"","doi":"10.1002/open.202480401","DOIUrl":"https://doi.org/10.1002/open.202480401","url":null,"abstract":"<p>\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202480401","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140541029","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Phosphine-incorporated Metal-Organic Framework for Palladium Catalyzed Heck Coupling Reaction","authors":"Wenmiao Chen,&nbsp;Insha Shaikh,&nbsp;Fatma Ahmed,&nbsp;Sahar Karkoub,&nbsp;Mamoun AlRawashdeh,&nbsp;Hongcai Zhou,&nbsp;Sherzod Madrahimov","doi":"10.1002/open.202300249","DOIUrl":"10.1002/open.202300249","url":null,"abstract":"<p>As an emerging material with the potential to combine the high efficiency of homogeneous catalysts and high stability and recyclability of heterogeneous catalysts, metal-organic frameworks (MOFs) have been viewed as one of the candidates to produce catalysts of the next generation. Herein, we heterogenized the highly active mono(phosphine)-Pd complex on surface of UiO-66 MOF, as a catalyst for Suzuki and Heck cross coupling reactions. The successful immobilization of these Pd-monophosphine complexes on MOF surface to form <b>UiO-66-PPh₂–Pd</b> was characterized and confirmed via comprehensive set of analytical methods. <b>UiO-66-PPh₂–Pd</b> showed high activity and selectivity for both Suzuki and Heck Cross Coupling Reactions. This strategy enabled facile access to mono(phosphine) complexes which are challenging to design and require multistep synthesis in homogeneous systems, paving the way for future MOF catalysts applications by similar systems.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202300249","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140592129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Evaluation Study of Ammonium Removal from Groundwater by Electrodialysis: Case Study of Real Groundwater from the City of Kenitra in Morocco","authors":"PhD student Mohamed Hazra,&nbsp;PhD student Mohamed Ouzbair,&nbsp;PhD student Ibrahim Maolida,&nbsp;Prof. Omar Elrhaouat,&nbsp;Prof. Mustapha Tahaikt,&nbsp;Prof. Azzedine Elmidaoui,&nbsp;Prof. Mohamed Taky,&nbsp;Prof. Sakina Belhamidi","doi":"10.1002/open.202300163","DOIUrl":"10.1002/open.202300163","url":null,"abstract":"<p>In this work, we investigated the feasibility of ammonium removal by electrodialysis (ED), a well-known electro-membrane process, based on the selective migration of anions and cations through anion exchange membranes (AEMs) and cation exchange membranes (CEMs). ED experiments are performed using a laboratory pilot. The ion exchange membranes (IEMs) pair used is AXE/CMX, AXE as an AEMs and CMX as a CEMs. The first tests are performed with real groundwater solutions from Kenitra city (Morocco), spiked with an initial concentration of 3 mg/L NH₄Cl. The results gave a specific demineralization (SD) to NH₄⁺ ions of 84.60 %; for a demineralization rate (DR) of 80 % and a time of 60 min. The multivariate principal component analysis (PCA) presents a total inertia of 99.23 %, the majority of the variables of which are positively correlated on the C1 axis with a variance of 95.5 % than that of C2 of 3.78 %. The quality of the diluted water determined by the Legrand-Poirier method showed that the water was aggressive and that the addition of 4.54 mg/L Ca²⁺ was necessary to balance the water and make it fit for human consumption.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.3,"publicationDate":"2024-04-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202300163","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140592506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Chemical Profiling and Antioxidant, Antimicrobial, and Hemolytic Properties of Euphorbia calyptrata (l.) Essential oils: in Vitro and in Silico Analysis","authors":"Fatima El Kamari,&nbsp;Otmane Zouirech,&nbsp;Amira Metouekel,&nbsp;Mohammed Bouslamti,&nbsp;Imane Maliki,&nbsp;Abdelfattah El Moussaoui,&nbsp;Mohamed Chebaibi,&nbsp;Mohamed Taibi,&nbsp;Abdulaziz Abdullah Alsahli,&nbsp;Hiba-Allah Nafidi,&nbsp;Mohammed Bourhia,&nbsp;Musaab Dauelbait,&nbsp;Abdelfattah Abdellaoui","doi":"10.1002/open.202300243","DOIUrl":"10.1002/open.202300243","url":null,"abstract":"<p>In this work, we sought to validate the use of <i>Euphorbia calyptrata</i> (L.), a Saharan and Mediterranean medicinal plant, in traditional pharmacopeia. GC-MS/MS identified volatile compounds of potential therapeutic interest. Antioxidant tests were performed using β-carotene decolorization, DPPH radical scavenging, FRAP, beta-carotene bleaching, and TAC. The antimicrobial activity was evaluated on solid and liquid media for bacterial and fungal strains to determine the zone of inhibition and the minimum growth concentration (MIC) of the microbes tested. The hemolytic activity of these essential oils was assessed on red blood cells isolated from rat blood. Phytochemical characterization of the terpenic compounds by GC-MS/MS revealed 31 compounds, with alpha-Pinene dominating (35.96 %). The antioxidant power of the essential oils tested revealed an IC₅₀ of 67.28 μg/mL (DPPH), EC₅₀ of 80.25.08±1.42 μg/mL (FRAP), 94.83±2.11 μg/mL (beta carotene) and 985.07±0.70 μg/mL (TAC). Evaluating solid media‘s antibacterial and antifungal properties revealed a zone of inhibition between 10.28 mm and 25.80 mm and 31.48 and 34.21 mm, respectively. On liquid media, the MIC ranged from 10.27 μg/mL to 24.91 μg/mL for bacterial strains and from 9.32 μg/mL to 19.08 μg/mL for fungal strains. In molecular docking analysis, the compounds naphthalene, shogunal, and manol oxide showed the greatest activity against NADPH oxidase, with Glide G scores of −5.294, −5.218 and −5.161 kcal/mol, respectively. For antibacterial activity against <i>E. coli</i> beta-ketoacyl-[acyl carrier protein] synthase, the most potent molecules were cis-Calamenene, alpha.-Muurolene and Terpineol, with Glide G-scores of −6.804, −6.424 and −6.313 kcal/mol, respectively. Hemolytic activity revealed a final inhibition of 9.42±0.33 % for a 100 μg/mL concentration. The essential oils tested have good antioxidant, antimicrobial, and hemolytic properties thanks to their rich phytochemical composition, and molecular docking analysis confirmed their biological potency.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202300243","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140287076","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Simple Cost-Effective Method to Fabricate Single Nanochannels by Embedding Electrospun Polyethylene Oxide Nanofibers","authors":"Lei Zhou,&nbsp;Zhuonan Chen,&nbsp;Jian Ma","doi":"10.1002/open.202400008","DOIUrl":"10.1002/open.202400008","url":null,"abstract":"<p>Solid state nanochannels provide significant practical advantages in many fields due to their interesting properties, such as controllable shape and size, robustness, ion selectivity. But their complex preparation processes severely limit their application. In this study, a simple cost-effective method to fabricate single nanochannel by embedding a single polyethylene oxide (PEO) nanofiber is presented. Firstly, PEO nanofibers are prepared by electrospinning, and then a single PEO nanofiber are precisely transferred to the target sample using a micromanipulation platform. Then, PDMS is used for embedding, and finally, the PEO nanofiber is dissolved to obtain a single nanochannel. Unlike other methods of preparing nanochannels by embedding nanofibers, this method can prepare single nanochannel. The diameter of nanochannel can be as fine as 100 nm, and the length can reach several micrometers. The power generation between two potassium chloride solutions with various combinations of concentrations was investigated using the nanochannel. This low-cost flexible nanochannel can also be used in various applications, including DNA sequencing and biomimetic ion channel.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400008","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140173951","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis,Antidiabetic and Antitubercular Evaluation of Quinoline–pyrazolopyrimidine hybrids and Quinoline-4-Arylamines","authors":"Nosipho Cele,&nbsp;Paul Awolade,&nbsp;Pule Seboletswe,&nbsp;Lungisani Khubone,&nbsp;Kolawole Olofinsan,&nbsp;Md. Shahidul Islam,&nbsp;Audrey Jordaan,&nbsp;Digby F. Warner,&nbsp;Parvesh Singh","doi":"10.1002/open.202400014","DOIUrl":"10.1002/open.202400014","url":null,"abstract":"<p>Two libraries of quinoline-based hybrids 1-(7-chloroquinolin-4-yl)-1<i>H</i>-pyrazolo[3,4–<i>d</i>]pyrimidin-4-amine and 7-chloro-<i>N</i>-phenylquinolin-4-amine were synthesized and evaluated for their α-glucosidase inhibitory and antioxidant properties. Compounds with 4-methylpiperidine and <i>para</i>-trifluoromethoxy groups, respectively, showed the most promising α-glucosidase inhibition activity with IC₅₀=46.70 and 40.84 μM, compared to the reference inhibitor, acarbose (IC₅₀=51.73 μM). Structure-activity relationship analysis suggested that the cyclic secondary amine pendants and <i>para</i>-phenyl substituents account for the variable enzyme inhibition. Antioxidant profiling further revealed that compounds with an <i>N</i>-methylpiperazine and <i>N</i>-ethylpiperazine ring, respectively, have good DPPH scavenging abilities with IC₅₀=0.18, 0.58 and 0.93 mM, as compared to ascorbic acid (IC₅₀=0.05 mM), while the best DPPH scavenger is NO₂-substituted compound (IC₅₀=0.08 mM). Also, compound with <i>N</i>-(2-hydroxyethyl)piperazine moiety emerged as the best NO radical scavenger with IC₅₀=0.28 mM. Molecular docking studies showed that the present compounds are orthosteric inhibitors with their quinoline, pyrimidine, and 4-amino units as crucial pharmacophores furnishing α-glucosidase binding at the catalytic site. Taken together, these compounds exhibit dual potentials; <i>i. e</i>., potent α-glucosidase inhibitors and excellent free radical scavengers. Hence, they may serve as structural templates in the search for agents to manage Type 2 diabetes mellitus. Finally, in preliminary assays investigating the anti-tubercular potential of these compounds, two pyrazolopyrimidine series compounds and a 7-chloro-<i>N</i>-phenylquinolin-4-amine hybrid showed sub-10 μM whole-cell activities against <i>Mycobacterium tuberculosis</i>.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":null,"pages":null},"PeriodicalIF":2.5,"publicationDate":"2024-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202400014","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140169924","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}