{"title":"A Chemical Investigation Approach of Paraconiothyrium sp. FKR-0637 Fungal Strain Enables the Isolation of New Chlorinated Chromone, Nohocumone","authors":"Haruki Azami, Yoshihiro Watanabe, Takahito Ouchi, Mika Watabe, Hiroki Kojima, Yui Hirano, Saki Owada, Toshiyuki Tokiwa, Mayuka Higo, Kenichi Nonaka, Toshiaki Teruya, Hideaki Hanaki, Akihiro Sugawara, 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}
ChemistrySelectPub Date : 2025-02-28DOI: 10.1002/slct.202401813
Chengyu Yao, Prof. Dr. Haizhu Yu, Dayu Liang, Xiaolong Yang, Prof. Dr. Jing Shi
{"title":"Accurately Predicting HOMO Energy of Linear Fluorinated Carbonates via Simply Counting the Number of Fluorine Atoms","authors":"Chengyu Yao, Prof. Dr. Haizhu Yu, Dayu Liang, Xiaolong Yang, 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><sup>2</sup>) = 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}
ChemistrySelectPub Date : 2025-02-28DOI: 10.1002/slct.202404301
Ph.D Muhammad Taha, Saud Adel alshnabir, Bushra Adalat, Fazal Rahim, Muhammad Nawaz, Syahrul Imran, Nizam Uddin, Khalid Mohammed Khan, Syed Adnan Ali shah
{"title":"Identification of Potent Inhibitors of Alzheimer's Disease Based on Benzodioxin-Thiosemicarbazide Analogues and Molecular Docking Study","authors":"Ph.D Muhammad Taha, Saud Adel alshnabir, Bushra Adalat, Fazal Rahim, Muhammad Nawaz, Syahrul Imran, Nizam Uddin, Khalid Mohammed Khan, 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><sub>50</sub> 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 <sup>1</sup>H NMR, <sup>13</sup>C 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}
ChemistrySelectPub Date : 2025-02-28DOI: 10.1002/slct.202405811
Assoc.Prof.Dr. Ömer Kesmez, Tuğçe Kuruca, Eylül Odabaş, Neslihan Cihanoğlu, Assoc.Prof.Dr. Esin Akarsu, Feride Demir
{"title":"Synthesis and Characterization of Nickel Oxide Nanoparticles via Polyol-Mediated Hydrothermal Process with Antibacterial Properties","authors":"Assoc.Prof.Dr. Ömer Kesmez, Tuğçe Kuruca, Eylül Odabaş, Neslihan Cihanoğlu, Assoc.Prof.Dr. Esin Akarsu, 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}
ChemistrySelectPub Date : 2025-02-27DOI: 10.1002/slct.202500215
Wenjing Gao, Aihua Shi, Associate Prof. Tingyu Liang, Shilei Qiao, Zhongchao Heng, Jiaxin Liu, Tianyi Wang, Yuxin Yang, Bo Wang, Zhongke Xia, Fang Jin, Associate Prof. Jialing Chen, Sen Wang, Xiaoxia Zhou
{"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, Aihua Shi, Associate Prof. Tingyu Liang, Shilei Qiao, Zhongchao Heng, Jiaxin Liu, Tianyi Wang, Yuxin Yang, Bo Wang, Zhongke Xia, Fang Jin, Associate Prof. Jialing Chen, Sen Wang, 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 C<sub>3+</sub> 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 <sup>12</sup>C-methanol/<sup>13</sup>C-methanol isotopic switching experiments and direct <sup>13</sup>C-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}
ChemistrySelectPub Date : 2025-02-27DOI: 10.1002/slct.202405910
Wei Wang, Chunlai Liu, Na Wang, Jinlong Zheng, Songlin Shi, Peihang Shen, Zelong Liu, Jianglei Hu, Fengwei Shi
{"title":"Sulfonic Acid and Phospho-tungstic Acid-Loaded Organosilicon Nanotubes for Efficient Catalysis of Esterification Reaction","authors":"Wei Wang, Chunlai Liu, Na Wang, Jinlong Zheng, Songlin Shi, Peihang Shen, Zelong Liu, Jianglei Hu, Fengwei Shi","doi":"10.1002/slct.202405910","DOIUrl":"https://doi.org/10.1002/slct.202405910","url":null,"abstract":"<p>In this paper, we proposed the synthesis of dual-acid organosilicon nanotubes loaded with sulfonic acid (─SO<sub>3</sub>H) and phospho-tungstic acid (HPW) named SO<sub>3</sub>H<sub>x</sub>-Si-NTs/HPW<sub>y</sub> (Si-NTs = ethylene-bridged organosilicon nanotubes), by one-pot approach using P105 (EO<sub>37</sub>PO<sub>56</sub>EO<sub>37</sub>) as a single micelle template for the first time. A variety of analytical methods were employed to characterize the composites and the optimal material SO<sub>3</sub>H<sub>0.3</sub>-Si-NTs/HPW<sub>0.7</sub>, which exhibits strong Brønsted acidity, displays a hollow tubular structure with a diameter of approximately 9.1 nm. Due to the synergistic effect of ─SO<sub>3</sub>H and HPW, SO<sub>3</sub>H<sub>0.3</sub>-Si-NTs/HPW<sub>0.7</sub> achieved a 99.3% yield of methyl oleate under the optimal reaction conditions (25/1 methanol/oleic acid molar ratio and 60 mg catalyst dosage at 120 °C for 8 h) and maintained a yield of 92.0% after five times reuse. Simultaneously, under the optimal reaction conditions (5/1 ethanol/levulinic acid molar ratio and 5 wt% catalyst dosage at 115 °C for 4 h), the yield of ethyl levulinate was 90.6%, with a yield of 83.1% after five cycles of reuse. The catalytic results indicate that SO<sub>3</sub>H<sub>0.3</sub>-Si-NTs/HPW<sub>0.7</sub> has excellent catalytic activity and stability.</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":"143513496","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}
ChemistrySelectPub Date : 2025-02-27DOI: 10.1002/slct.202405544
KeXuan Wu, Ting Peng, Jing Cao
{"title":"Rod-Like Fe, Bi Co-doped Co3O4 as an Efficient Electrocatalyst for Chlorine Evolution Reaction and Ammonia-Nitrogen-Oxidation in Water","authors":"KeXuan Wu, Ting Peng, Jing Cao","doi":"10.1002/slct.202405544","DOIUrl":"https://doi.org/10.1002/slct.202405544","url":null,"abstract":"<p>Chlorine evolution reaction (CER) using dimensionally stable anode (DSA) materials are widely used in the chlor-alkali industry. However, they still have problems such as high preparation cost, limited selectivity, the titanium substrate being easy to passivate,<sup>[</sup><sup>2</sup><sup>]</sup> and the electrode active material being easy to dissolve. Co<sub>3</sub>O<sub>4</sub>, a nonprecious metal material, has shown good catalytic potential in promoting the CER reaction, which has broad application prospects as a CER electrocatalyst. In this paper, a highly regular Rod-like Fe, Bi co-doped Co<sub>3</sub>O<sub>4</sub> electrocatalyst was prepared. Compared with pure Co<sub>3</sub>O<sub>4</sub>, the material had a larger electrochemical-specific surface area, lower charge transfer resistance, and better catalytic performance. In a 0.6 M NaCl solution, at a current density of 20 mA/cm<sup>2</sup>, it achieves a current efficiency of 91.8% and degrades ammonia nitrogen with an efficiency of 82%.</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":"143513522","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}
ChemistrySelectPub Date : 2025-02-27DOI: 10.1002/slct.202405663
Dr. Elmehdi Fraj, Dr. Maryam Hassiba, Dr. Haytham Bouammali, Dr. Mohammed Merzouki, Dr. Chaymae Bourhou, Prof. Susu M. Zughaier, Prof. Dr. Allal Challioui, Prof. Dr. Rachid Touzani, Prof. Dr. Abderrahim Bouali, Prof. Dr. Boufelja Bouammali
{"title":"Design, Synthesis, and Anti-Inflammatory Evaluation In Vitro and In Silico of Novel Flavone Derivatives","authors":"Dr. Elmehdi Fraj, Dr. Maryam Hassiba, Dr. Haytham Bouammali, Dr. Mohammed Merzouki, Dr. Chaymae Bourhou, Prof. Susu M. Zughaier, Prof. Dr. Allal Challioui, Prof. Dr. Rachid Touzani, Prof. Dr. Abderrahim Bouali, Prof. Dr. Boufelja Bouammali","doi":"10.1002/slct.202405663","DOIUrl":"https://doi.org/10.1002/slct.202405663","url":null,"abstract":"<p>A series of flavone derivatives (4–6) were synthesized via cyclization of 2′ hydroxychalcones 3 into flavonols 4 using the Algar–Flynn–Oyamada reaction. Flavonols 4 were then <i>O</i>-cyanomethylated to flavones 5, followed by click coupling to obtain flavone-tetrazole derivatives 6. The inhibitory ability of synthesized compounds on the production of pro-inflammatory mediators (nitric oxide and interleukin-1β) was also investigated. From the obtained results, it appears that only products <b>3b</b>, <b>5c</b>, <b>6a</b>, and <b>6b</b> at concentrations lower than 56.8 µg/mL have inhibitory ability on the production of NO from lipopolysaccharide-activated RAW 264.7 cells. In contrast, the other compounds, particularly derivatives <b>3c</b>, <b>4b-c</b>, and <b>5a-b</b>, exhibit pro-inflammatory activity even at low concentrations. For IL-1α release from THP-1 cells induced with LPS, flavones bearing the <i>O</i>-cyanopropyl group (5a-c) significantly lowered the production of this pro inflammatory mediator with the concentration lower than 32 µg/mL. The significant interactions of compound <b>5a-c</b> with the caspase-1 protein shown by the molecular docking consolidated the inhibitory activity of these <i>O</i>-cyanopropyl flavones. Therefore, these results suggest that compounds 5a-c can represent a useful starting point for the development of new treatments of the inflammatory disease.</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":"143513526","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}
ChemistrySelectPub Date : 2025-02-27DOI: 10.1002/slct.202405988
Ying Chen, Xin Liu, Rui Zhou, Jiaxian Qiao, Jiating Liu, Rong Cai, Xi Cheng, Yi Chen
{"title":"Sodium Alginate/Cellulose Nanofiber/Polyacrylamide Composite Hydrogel Microspheres for Efficient Removal of Heavy Metal from Water","authors":"Ying Chen, Xin Liu, Rui Zhou, Jiaxian Qiao, Jiating Liu, Rong Cai, Xi Cheng, Yi Chen","doi":"10.1002/slct.202405988","DOIUrl":"https://doi.org/10.1002/slct.202405988","url":null,"abstract":"<p>Water contamination derived from heavy metal ions has caused serious harm to water ecosystem and human health. Hence, it is crucial to exploit a material that can effectively remove heavy metal ions from wastewater to solve this problem. Herein, sodium alginate/cellulose nanofiber/polyacrylamide (SA/CNF/PAM) composite hydrogel microspheres for heavy-metal adsorption were prepared by grafting PAM onto the porous SA/CNF hydrogel microspheres, which was produced by integrating sodium alginate with cellulose nanofibers utilizing microfluidic method. The adsorption performances of the original SA/CNF microspheres were enhanced with the introduction of PAM. Various factors influencing adsorption processes, including pH, temperature, co-existing ion, salinity, etc. were systematically explored. The results showed the adsorption course for Pb<sup>2+</sup> was the most consistent with the Langmuir isotherm and pseudo-second-order kinetic models, forecasting a predominantly chemical adsorption mechanism. At 20 °C, the adsorption capacity of Pb<sup>2</sup>⁺ using the Langmuir model was up to an unprecedented 676.97 mg/g. In summary, an extremely utility adsorption technology derived from hydrogel adsorbents has been gestated, offering an effective solution for the removal of heavy metal ions from real-world wastewater.</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":"143513466","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}
ChemistrySelectPub Date : 2025-02-27DOI: 10.1002/slct.202500273
Tushar A. Limbani, A. Mahesh, Shivani R. Bharucha
{"title":"The Influence of PEABr Passivation Concentration, Light Exposure, and Temperature on the Electrochemical Behavior and Charge Transfer Resistance in MAPbBr3 Single Crystals","authors":"Tushar A. Limbani, A. Mahesh, Shivani R. Bharucha","doi":"10.1002/slct.202500273","DOIUrl":"https://doi.org/10.1002/slct.202500273","url":null,"abstract":"<p>Methylammonium lead bromide (MAPbBr<sub>3</sub>) single crystals (SCs) showed promise for next-generation optoelectronic devices due to their exceptional charge transport properties and ease of fabrication. However, surface passivation, light exposure, and temperature significantly influenced their electrochemical behavior, charge transfer resistance, and overall device performance. This study investigated the effects of phenylethylammonium bromide (PEABr) passivation concentration, varying light conditions, and temperature on the electrochemical properties of MAPbBr<sub>3</sub> SCs. Results showed that increasing PEABr passivation concentration significantly enhanced charge transfer dynamics and reduced interfacial resistance. Passivation concentrations, particularly 20 mM and 50 mM, effectively reduced resistance and ion migration rates, enhanced charge carrier mobility, and minimized recombination losses. Charge transfer resistance exhibited a substantial dependence on passivation concentration and a moderate dependence on light type under various light exposures. The ion activation energy increased from 0.21 eV to 0.40 eV after passivation, indicating effective suppression of ion migration and improved electrochemical stability. Phase angle analysis from Bode plots further demonstrated enhanced charge transfer and capacitive behavior under all tested conditions with higher passivation concentrations. These findings highlighted the critical role of optimizing PEABr passivation concentration in reducing charge transfer resistance, enhancing charge carrier dynamics, and improving the electrochemical performance of MAPbBr<sub>3</sub> SCs.</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":"143513497","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}