ChemistrySelect最新文献

{"title":"Microchannel Liquid-Liquid Extraction of Crystal Violet (CV)","authors":"Jue Wang,&nbsp;Jia Yu,&nbsp;Hanhan Song,&nbsp;Yadong Zhang","doi":"10.1002/slct.202405498","DOIUrl":"https://doi.org/10.1002/slct.202405498","url":null,"abstract":"<p>Microchannel extraction technology was used to extract crystal violet (CV) from aqueous solutions with a T-type micromixer employed for phase mixing. The extractant di(2-ethylhexyl) phosphoric acid (D2EHPA) and the diluent (<i>n</i>-octanol) were used as the organic phase to extract CV from the aqueous phase. The experiment was conducted with a flow rate ratio of 1:1 for the aqueous and organic phases and investigated the effects of extractant concentration, initial aqueous phase <i>p</i>H, residence time, and mixing speed on the extraction efficiency of CV. The results showed that the extraction rate of CV can be changed by controlling the residence time and mixing speed. When the residence time was<span> </span>42.58 s, the extraction rate reached 99.39%. In batch extraction, the extraction rate of CV was 90.4% within 6 min, indicating that microchannel extraction had higher efficiency. As the phase mixing speed increased from 0.2 mL/min to 1.6 mL/min, the extraction efficiency decreased by 3.29%, although the overall volumetric mass transfer coefficient (<i>k</i>_La) slightly increased. In this study, the peak <i>k</i>_La value (0.728 s⁻¹) was 1 to 2 orders of magnitude higher than that of the batch extractor.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521880","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"5-Sulfosalicylic Acid Dihydrate-Catalyzed Multicomponent Synthesis of 3-(Arylamino)-Furan-2(5H)-ones","authors":"Dhananjay D. Gadge,&nbsp;Pramod S. Kulkarni","doi":"10.1002/slct.202405870","DOIUrl":"https://doi.org/10.1002/slct.202405870","url":null,"abstract":"<p>This study explores an efficient one-pot, three-component synthesis of highly functionalized furan-2(5<i>H</i>)-one molecules using 5-sulfosalicylic acid dihydrate (5-SSA) as an organocatalyst. The reaction involves dimethyl acetylenedicarboxylate, amines, and arylaldehyde in ethanol under mild conditions achieving high yields (80%–96%) with short reaction times. 5-SSA in 10 mol% loading proved to be a superior catalyst compared to other tested organocatalysts offering a green and practical approach to synthesizing furan-2(5<i>H</i>)-one molecules. The catalyst activates arylaldehyde through protonation enhancing the nucleophilic attack of enamine. Additionally, it assists in the cyclization step by stabilizing intermediates leading to efficient product formation. The scope of the reaction was further investigated with various substituted amines and aldehydes, showing good functional group tolerance. We characterized the synthesized compounds using FTIR, NMR, and HRMS techniques. This methodology offers an environmentally friendly and efficient route for synthesizing furan-2(5<i>H</i>)-one heterocyclic compounds.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"RETRACTION: Novel Zn/Mn-Based Perovskite (ZnMnO3) as Fabricated by a Sol-Gel Method for Energy Storage Devices","authors":"","doi":"10.1002/slct.202501031","DOIUrl":"https://doi.org/10.1002/slct.202501031","url":null,"abstract":"<p><b>RETRACTION</b>: H. M. Tahir Farid, M. N. Saeed, S. Gouadria, F. F. Alharbi and S. Aman, “Novel Zn/Mn-Based Perovskite (ZnMnO3) as Fabricated by a Sol-Gel Method for Energy Storage Devices,” <i>ChemistrySelect</i> 8, no. 16 (2023): e202204283, https://doi.org/10.1002/slct.202204283.</p><p>The above article, published online on 21 April 2023 in Wiley Online Library (wileyonlinelibrary.com), has been retracted by agreement between the journal Editor-in-Chief, Preeti Vashi; the publishing Chemistry Europe societies; and Wiley-VCH GmbH, Weinheim. The retraction has been agreed due to multiple scientific inconsistencies and a lack of experimental detail making the analytical procedures unreproducible. The authors commented on some of the concerns raised and produced some supporting data. However, the explanation and data provided was not sufficient to address the concerns. The editors consider the results and conclusions reported in this article unreliable. The authors disagree with the retraction.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/slct.202501031","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521941","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":"Discovery of Dual-Inhibitor Acyl Hydrazones for Acetylcholinesterase and Carbonic Anhydrase I/II: A Mechanistic Insight into Alzheimer's Disease","authors":"Efe Doğukan Dincel,&nbsp;Ebru Didem Kuran,&nbsp;Yeliz Demir,&nbsp;Bilgesu Onur Sucu,&nbsp;İlhami Gülçin,&nbsp;Nuray Ulusoy-Güzeldemirci","doi":"10.1002/slct.202405876","DOIUrl":"https://doi.org/10.1002/slct.202405876","url":null,"abstract":"<p>This study presents the synthesis of various non-sulfonamide acyl hydrazone derivatives intended as multi-target ligands for the treatment of Alzheimer's disease. The derivatives were thoroughly characterized using advanced spectroscopic techniques and their inhibitory activities against key enzymes, acetylcholinesterase (AChE) and human carbonic anhydrase I/II (hCA) were systematically assessed. The synthesized compounds demonstrated significant suppression of hCAs. The 4-methoxycarbonyl compound (<b>2a</b>, Ki = 69.74 nM) exhibited a robust inhibitory effect against hCA I compared to the reference medication acetazolamide (AAZ, Ki = 373.46 nM). The 4-dimethylamino compound (<b>2b</b>, K_i of 120.36 nM) exhibited superior potency compared to AAZ (K_i of 350.66 nM) against hCA II. 2,4-dinitrobenzylidene (<b>2n</b>, K_i of 69.18 nM) derivative displayed a remarkable inhibitory effect against AChE compared to tacrine (THA, K_i of 205.78 nM). Additionally, in silico studies provided insight into the binding interactions enhancing the understanding of their multi-target potential. This study identified compounds with varying affinities for hCA isoenzymes highlighting their potential as effective and selective hCA inhibitors. The reported compounds exhibited significant biological inhibitory potency indicating their potential as a promising lead compound against hCAs and AChE.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermal Stability and Stereoelectronic Effects on Trifluoromethyl Peroxynitrates: A Combined Experimental and Computational Approach.","authors":"Ana G. Iriarte,&nbsp;Jesús A. Vila,&nbsp;Fabio E. Malanca","doi":"10.1002/slct.202401765","DOIUrl":"https://doi.org/10.1002/slct.202401765","url":null,"abstract":"<p>Organic peroxynitrates are important reservoir species in the atmosphere. In this work we examine the correlation between the structural features (geometric parameters and normal vibrational modes) of CF₃OONO₂, CF₃C(O)OONO₂, CF₃OC(O)OONO₂, and their thermal stabilities. The dissociation energy for the O─N bond, involving in the rupture of molecules was calculated using the Gaussian16 program, with the B3LYP/6–311 + G(2df) method and basis set (103.2, 118.2, and 115.8 kJ/mol for CF₃OONO₂, CF₃C(O)OONO₂, and CF₃OC(O)OONO₂, respectively) and compared with previously reported. The investigation of stereoelectronic effects on the O─N bond, such as anomeric and mesomeric interactions was performed to provide their influence in the dissociation energy values using a detailed NBO (Natural Bond Orbital) analysis. Results indicate that the anomeric effect contributes significantly to the increase in electronic density on the antibonding O─N orbital (0.39553, 0.38689, and 0.38477 for CF₃OONO₂, CF₃OC(O)OONO₂, CF₃C(O)OONO₂ respectively). This is in agreement with the upward trend of the experimental and calculated dissociation energy (CF₃OONO₂ &lt; CF₃OC(O)OONO₂ &lt; CF₃C(O)OONO₂) and suggests that anomeric effect plays a key role in the bond dissociation.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A Chemical Investigation Approach of Paraconiothyrium sp. FKR-0637 Fungal Strain Enables the Isolation of New Chlorinated Chromone, Nohocumone","authors":"Haruki Azami,&nbsp;Yoshihiro Watanabe,&nbsp;Takahito Ouchi,&nbsp;Mika Watabe,&nbsp;Hiroki Kojima,&nbsp;Yui Hirano,&nbsp;Saki Owada,&nbsp;Toshiyuki Tokiwa,&nbsp;Mayuka Higo,&nbsp;Kenichi Nonaka,&nbsp;Toshiaki Teruya,&nbsp;Hideaki Hanaki,&nbsp;Akihiro Sugawara,&nbsp;Masato Iwatsuki","doi":"10.1002/slct.202500162","DOIUrl":"https://doi.org/10.1002/slct.202500162","url":null,"abstract":"<p>The discovery of novel natural products (NPs) from diverse microorganisms is essential for advancing drug discovery. In this study, a chemical investigation approach was employed for NP exploration using the genus <i>Paraconiothyrium</i> sp. isolated from the root soil of <i>Ficus microcarpa</i> on Noho Island, Okinawa. Consequently, we isolated five compounds, including a new chromone, nohocumone (<b>1</b>), as well as four known compounds, known chromone (<b>2</b>), 10-norparvulenone (<b>3</b>), sclerotinin A (<b>4</b>), and calbistrin A (<b>5</b>), from the culture broth of <i>Paraconiothyrium</i> sp. FKR-0637. The planar structure of <b>1</b> was elucidated using 1D and 2D NMR analyses, HR-ESIMS, and chemical derivatization. Chlorinated chromone <b>1</b> is a novel compound that was not previously isolated from <i>Paraconiothyrium</i> sp. These results expand the structural diversity and collection of NPs obtained from the culture broth of <i>Paraconiothyrium</i> sp.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521824","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Accurately Predicting HOMO Energy of Linear Fluorinated Carbonates via Simply Counting the Number of Fluorine Atoms","authors":"Chengyu Yao,&nbsp;Prof. Dr. Haizhu Yu,&nbsp;Dayu Liang,&nbsp;Xiaolong Yang,&nbsp;Prof. Dr. Jing Shi","doi":"10.1002/slct.202401813","DOIUrl":"https://doi.org/10.1002/slct.202401813","url":null,"abstract":"<p>The HOMO energy levels of fluorinated carbonates are pivotal to their stability in high-voltage batteries and are thus, a key parameter to determine the potential of the target molecules as electrolyte solvents. The typical determination of HOMOs by professional quantum-chemistry calculations is challenging for commercial enterprises. Thus, the development of a convenient and rapid strategy becomes increasingly demanding. Herein, based on density functional theory (DFT) calculations on 192 fluorinated carbonate derivatives and data analysis, a multiple linear regression (MLR) was deduced to correlate HOMO energy with the simple structural parameters, i.e., the number of fluorine atoms on α-, β-, and γ-C sites of the carbonates, and the number of <i>β</i>-alkyl (denoting the branching of the <i>α</i>-alkyl group) of the carbonate group, as descriptors. There is excellent agreement between the predicted HOMO energy and the DFT calculated one, with a linear correlation coefficient of R-Square (<i>R</i>²) = 0.946, mean absolute error (MAE) = 0.076 eV, and root mean squared error (RMSE) = 0.095 eV. Using the convenient MLR model and the easily accessible descriptors, a platform was developed for predicting the HOMO levels of fluorinated carbonates promptly.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521826","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Identification of Potent Inhibitors of Alzheimer's Disease Based on Benzodioxin-Thiosemicarbazide Analogues and Molecular Docking Study","authors":"Ph.D Muhammad Taha,&nbsp;Saud Adel alshnabir,&nbsp;Bushra Adalat,&nbsp;Fazal Rahim,&nbsp;Muhammad Nawaz,&nbsp;Syahrul Imran,&nbsp;Nizam Uddin,&nbsp;Khalid Mohammed Khan,&nbsp;Syed Adnan Ali shah","doi":"10.1002/slct.202404301","DOIUrl":"https://doi.org/10.1002/slct.202404301","url":null,"abstract":"<p>Alzheimer's is a long-term neurodegenerative illness that causes brain cells to deteriorate and has an especially negative impact on a person's capacity for independent functioning. Despite ongoing research, there is no effective cure for the disease, although early intervention can reduce its long-lasting effects. In search for the more effective drugs for the treatment of Alzheimer's disease we have synthesized a new series of benzodioxine-based thiosemicabazides derivatives (<b>1</b>–<b>16</b>) and screened them for AChE and BuChE inhibition potential. Most of the analogues of the series showed good inhibition potential, having <i>IC</i>₅₀ values ranging from 0.10 ± 0.01 to 6.10 ± 0.30 µM for AChE and 0.10 ± 0.01 to 5.20 ± 0.30 µM for BuChE under the positive control of the standard drug donepezil, having a value of 0.016 ± 0.01 µM for AChE and 0.30 ± 0.010 µM for BuChE. Analogues <b>1, 3, 7, 9</b>, and <b>13</b> demonstrated potent inhibition in this investigation. Using spectroscopic methods such as ¹H NMR, ¹³C NMR, and HR-EI-MS, all the synthesized analogues were characterized. Structure activity relationship has been established for all compounds. Molecular docking study was carried out to confirm the binding interaction between enzyme active site and compounds.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521959","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Synthesis and Characterization of Nickel Oxide Nanoparticles via Polyol-Mediated Hydrothermal Process with Antibacterial Properties","authors":"Assoc.Prof.Dr. Ömer Kesmez,&nbsp;Tuğçe Kuruca,&nbsp;Eylül Odabaş,&nbsp;Neslihan Cihanoğlu,&nbsp;Assoc.Prof.Dr. Esin Akarsu,&nbsp;Feride Demir","doi":"10.1002/slct.202405811","DOIUrl":"https://doi.org/10.1002/slct.202405811","url":null,"abstract":"<p>Nickel oxide nanoparticles (NiO NPs) synthesized with polyvinylpyrrolidone (PVP) demonstrate promising antimicrobial properties for biomedical applications. NiO NPs were synthesized using PVP stabilizers of varying molecular weights: PVP K10 (average MW 10,000 dalton), PVP K15 (average MW 15,000 dalton), and PVP K40 (average MW 40,000 dalton), employing a hydrothermal method. The NiO NPs synthesized with PVP10K exhibited smaller particle sizes ranging from 30 to 40 nm and a larger surface area. Optimal synthesis conditions for NiO NPs were established as follows: 100 °C for 6 h for K1-6/100, 120 °C for 6 h for K1-6/120, and 120 °C for 12 h for K1-12/120. TEM images revealed that the NiO NPs possessed a hexagonal morphology with sizes ranging between 10 and 30 nm. XRD analysis confirmed the crystalline structure of the NiO NPs, whereas FTIR spectra validated the presence of Ni─O bonds. UV–vis detected the optical bandgap within the range of 3.06 to 3.31 eV. The minimum inhibitory concentration assays indicated that the compound K1-12/120 exhibited the most pronounced antibacterial effect against <i>Escherichia coli</i> at a concentration of 256 µg/mL and against <i>Staphylococcus aureus</i> at a concentration of 128 µg/mL. Moreover, Gram-positive bacteria were found to be more susceptible to NiO NPs.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143521960","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Conversion of Methanol to Hydrocarbons: Adsorption of Adamantane on H-MCM-22 Zeolite and Its Effect on the Hydrocarbon Pool Species in Dual-Cycle Routes","authors":"Wenjing Gao,&nbsp;Aihua Shi,&nbsp;Associate Prof. Tingyu Liang,&nbsp;Shilei Qiao,&nbsp;Zhongchao Heng,&nbsp;Jiaxin Liu,&nbsp;Tianyi Wang,&nbsp;Yuxin Yang,&nbsp;Bo Wang,&nbsp;Zhongke Xia,&nbsp;Fang Jin,&nbsp;Associate Prof. Jialing Chen,&nbsp;Sen Wang,&nbsp;Xiaoxia Zhou","doi":"10.1002/slct.202500215","DOIUrl":"https://doi.org/10.1002/slct.202500215","url":null,"abstract":"<p>The zeolite catalyzed methanol-to-hydrocarbons (MTH) reaction can selectively obtain value-added olefin products or aromatic products. According to the dual-cycle mechanism: in the aromatic-based cycle, the aromatic hydrocarbon pool (polymethylbenzene) is formed, mainly producing ethylene, aromatics, and partial propylene; in the alkene-based cycle, the olefin hydrocarbon pool (mainly higher olefins) is formed, producing C₃₊ olefin products. However, under the influence of various factors such as the acidic properties and pore confinement effect of the zeolite, the types of hydrocarbon pool (HCP) species in the dual-cycle pathways and the corresponding dominant products will be different. Therefore, it is crucial to discern the role of aromatics/olefins, whether if it is active aromatics/olefins HCP or the inert coke precursors. At medium and low temperatures, adamantane (ADH), whose role in the dual-cycle pathway is still controversial, has been found on both CHA and MWW zeolites. In this paper, ADH was preadsorbed on the H-MCM-22 zeolite; combined with pulsed ¹²C-methanol/¹³C-methanol isotopic switching experiments and direct ¹³C-methanol isotopic pulsing experiments, it confirmed that ADH undergoes C─H bond cleavage and improves the hydrogen transfer reaction, playing a cocatalytic role in the MTH reaction; In addition, the C atoms of ADH also incorporate into ethylene, and into some aromatic HCPs, which eventually promoted the aromatic-based cycle and inhibited the olefin-based cycle. Moreover, partial carbon of ADH was incorporated into naphthalene as coke precursor in MTH reaction. It also suggested the participation of ADH in accelerating the deactivation of the catalyst. The clarified role of ADH in the dual-cycle pathway of the zeolite catalyzed MTH reaction can provide some inspiration on tuning the dual-cycle pathway and obtaining target products.</p>","PeriodicalId":146,"journal":{"name":"ChemistrySelect","volume":"10 9","pages":""},"PeriodicalIF":1.9,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143513494","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}