Journal of The Chinese Chemical Society最新文献

{"title":"Investigation of excited-state intramolecular proton transfer (ESIPT) properties in dye compounds with 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) core structure","authors":"Ao Gao,&nbsp;Le Zhang,&nbsp;Yufu Deng,&nbsp;Haohua Zhang,&nbsp;Jiahe Chen,&nbsp;Jinfeng Zhao","doi":"10.1002/jccs.70010","DOIUrl":"https://doi.org/10.1002/jccs.70010","url":null,"abstract":"<p>This study explores the family of dyes based on the 2-(2′-hydroxybenzofuran)benzoxazole (HBBO) core structure, including HBBO-CN, HBBO-Ph, and HBBO-NH₂, focusing on their Excited-State Intramolecular Proton Transfer (ESIPT) behavior. Quantum chemical calculations utilizing Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT) with the 6–311 + G(d, p) basis set were conducted to elucidate the electronic structures and stability of these compounds. The research reveals that the ESIPT reaction is significantly influenced by the nature of the substituents on the HBBO core. The electron-withdrawing group in HBBO-CN enhances the intramolecular hydrogen bond strength in the S₁ state, promoting ESIPT more effectively than in HBBO-Ph and HBBO-NH₂. This is supported by significant changes in bond lengths and angles, the most negative CVB index (indicating the strongest hydrogen bond interaction upon excitation), and infrared vibrational spectroscopy analysis showing enhanced hydrogen bonding in the excited state, with HBBO-CN exhibiting the smallest redshift, indicating a more favorable condition for ESIPT. Potential energy curve studies conducted under the TDDFT/B3LYP/TZVP framework depict the energy changes and barriers associated with the proton transfer process, where HBBO-CN shows the lowest barrier in the S₁ state, consistent with its propensity for ESIPT. These findings are of significant importance for the design and application of ESIPT-active compounds in photon devices and applications.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"449-456"},"PeriodicalIF":1.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143950548","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":"Improved hydrogen evolution efficiency in water splitting with WO₃ thin film via physical vapor deposition","authors":"Muhammad Junaid,&nbsp;Mohamed Sharaf,&nbsp;Mohammad El-Meligy,&nbsp;Muhammad Amjad Riaz,&nbsp;Mohd Arif Dar,&nbsp;Irfan Ullah Khan","doi":"10.1002/jccs.202500009","DOIUrl":"https://doi.org/10.1002/jccs.202500009","url":null,"abstract":"<p>WO₃ has successfully been deposited on indium tin oxide (ITO) substrate via physical vapor deposition (PVD) technique, and X-rays diffraction (XRD) confirmed the deposition of a thin layer that is orthorhombic. The XRD and linear sweep voltammetry (LSV) study of the WO₃ thin film confirmed the type of semiconductor and observed it to be an n-type semiconductor. The scanning electron microscopy (SEM) study revealed the uniform and porous morphology of the thin film, and the particle size of WO₃ was measured to be 34 nm without annealing. Fourier transform infrared (FTIR) confirmed the functional group and particle vibration (stretching, compression) the broad band of stretching of WO₃ is monoclinic and observed to be in the range of 3200–3500 cm⁻¹. The W-O-W peak is noted in the range of 400–500 cm⁻¹, while the W-O peak is recorded in the range of 700–900 cm⁻¹, and furthermore, minor peaks were also recorded in the range of 1400–1700 cm⁻¹. UV spectroscopy provided the absorbance of the solar spectrum in the UV and visible range beyond 400-nm range of wavelength. The maximum absorbance was noted in the UV range (320 nm) and gradually decreases with the wavelength. The maximum percentage transmittance was noted at a wavelength in the 500-nm range, which is 88.67%. The band gap of the deposited thin film was also confirmed via the Tauc plot and observed to be 3.26 eV. The Electrochemical impedance spectroscopy (EIS) small curve of WO₃ is evidence of the low impedance and large photocurrent. The maximum photocurrent confirmed from LSV measurement was noted to be 0.51% at 0.8 V, which is quite good for water-splitting applications. The hydrogen generation of the thin film through photoelectrochemical (PEC) water splitting was observed and found to have an average rate of 1743.09 mol g⁻¹ for 6 h.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"409-420"},"PeriodicalIF":1.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836478","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":"Highly diastereoselective synthesis of annulated 2-acyl-2,3-dihydrofurans","authors":"Juhua Feng,&nbsp;Juanhong Li,&nbsp;Qilin Huang,&nbsp;Wenjie Zou,&nbsp;Ailin Huang,&nbsp;Jinxiang Feng,&nbsp;Li Lin,&nbsp;Guizhou Yue,&nbsp;Jun Yang,&nbsp;Kuan Liu","doi":"10.1002/jccs.70002","DOIUrl":"https://doi.org/10.1002/jccs.70002","url":null,"abstract":"<p>A simple and convenient method to synthesize annulated 2-acyl-2,3-dihydrofuran derivatives by Michael addition-alkylation reaction of α-bromochalcones and 5,5-dimethylcyclohexane-1,3-dione is described. This transformation was well compatible with various α-bromochalcones, and the corresponding 2-acyl-2,3-dihydrofurans were obtained in yields of up to 98%.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"421-426"},"PeriodicalIF":1.6,"publicationDate":"2025-03-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836374","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":"Preview: Journal of the Chinese Chemical Society 03/2025","authors":"","doi":"10.1002/jccs.70003","DOIUrl":"https://doi.org/10.1002/jccs.70003","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 3","pages":"365"},"PeriodicalIF":1.6,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70003","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689205","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":"Contents and Masthead: Journal of the Chinese Chemical Society 3/2025","authors":"","doi":"10.1002/jccs.70007","DOIUrl":"https://doi.org/10.1002/jccs.70007","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 3","pages":"240-246"},"PeriodicalIF":1.6,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70007","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689207","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":"Cover: Journal of the Chinese Chemical Society 03/2025","authors":"","doi":"10.1002/jccs.70006","DOIUrl":"https://doi.org/10.1002/jccs.70006","url":null,"abstract":"<p><b>Focus of the figure:</b> This study explored the use of metal oxide-based nanoparticles for the photocatalytic degradation of agro-organochlorine pollutants. It highlighted how supporting or doping these nanoparticles reduces electron-hole recombination, introduces new Fermi levels and Schottky barriers, and enhances photocatalytic efficiency. Finally, ways to improve the performance of metal oxide-based nanoparticles were discussed. More details about this figure will be discussed by Dr. Stephen S. Emmanuel and his co-workers on pages 265–305 in this issue.\u0000\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure></p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 3","pages":"239"},"PeriodicalIF":1.6,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70006","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143689206","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":"Rational design and exploitation of the molecular diversity space of PRX1-derived SRX1 peptidic inhibitors containing proteinogenic and nonproteinogenic amino acids","authors":"Haijin Yang,&nbsp;Ping Li,&nbsp;Yanxin Wan,&nbsp;Rongyuan Qiu,&nbsp;Mengxi Xiao,&nbsp;Zhiyuan Zhu,&nbsp;Xiaoqiong Wu","doi":"10.1002/jccs.70001","DOIUrl":"https://doi.org/10.1002/jccs.70001","url":null,"abstract":"<p>The peroxiredoxin-1 (PRX1) of redox peroxidase reduces reactive oxygen and nitrogen species levels in human cells and can be regulated by its interacting partner sulfiredoxin-1 (SRX1). A 9-mer core peptide segment (termed CTTc) located in the C-terminal tail of PRX1 was found previously to mediate the PRX1–SRX1 interaction, and proteinogenic amino acids were also examined for each residue of the CTTc peptide. However, only proteinogenic amino acids can guarantee sufficient exploitation of the structural diversity space of CTTc-derived peptidic inhibitors targeting SRX1. In this study, the structural diversity space was further expanded by introducing 34 nonproteinogenic amino acids plus 20 proteinogenic amino acids as the building blocks of nonapeptides, and a systematic single-position binding energy change (SSRBEC) profile of the nonapeptide against SRX1 was created computationally by performing machine learning scoring, molecular dynamics simulation, and binding energetics analysis. A reduced combinatorial peptide library consisting of over 500,000 nonproteinogenic amino acid-containing nonapeptide candidates was designed using a rational computational peptidology strategy based on the SSRBEC profile, from which a variety of top-scored hits were identified and their affinities to SRX1 were measured at the molecular level to substantiate the computational findings. Three nonproteinogenic amino acid-containing peptides, CTTc[ut8], CTTc[ut3], and CTTc[ut6] possessed high potency, and their affinities were improved considerably relative to the native CTTc peptide. Structural analysis revealed that the SRX1-binding peptide sequences can be divided into three sections, that is, amino-terminal section N, middle section M, and carboxy-terminal section C, in which section N and, secondarily, section C are primarily responsible for the peptide binding affinity and specificity to SRX1, while section M is exposed to solvent and does not directly interact with SRX1.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"427-439"},"PeriodicalIF":1.6,"publicationDate":"2025-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836355","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 photocatalytic degradation efficiency of MgFe2O4@CuO nanocomposite for Bromophenol blue dye removal","authors":"Kinza Maqsood,&nbsp;Rashid Ali,&nbsp;Khalil Ahmad,&nbsp;Mohamed A. El-Sheikh,&nbsp;Rashid Iqbal,&nbsp;Md Rezaul Karim,&nbsp;Syed Shoaib Ahmad Shah,&nbsp;Muhammad Altaf Nazir","doi":"10.1002/jccs.70000","DOIUrl":"https://doi.org/10.1002/jccs.70000","url":null,"abstract":"<p>Rapid advances in science and technology have made life easier, but they have also brought forth a number of issues that put both living things and non-living objects at risk. In this work, MgFe₂O₄@CuO has been synthesized via the co-precipitation method to minimize the creation of environmentally unfavorable gases, demonstrating the need for materials that may be used for both purposes. Particularly, the nanocomposite MgFe₂O₄@CuO aims at the removal of Bromophenol blue (BPB) dye. Utilizing FTIR, XRD, EDX and SEM, the as-synthesized material was examined. Therefore, a number of parameters, including contact duration, pH activity, etc., were thoroughly examined in order to measure the effectiveness of photocatalytic degradation. The photocatalytic degradation efficiency of the composite is noticed to be 52.68%, 66.65%, and 90.94% at 15, 30, and 45 min, respectively. Of all the samples, the composite heterojunction exhibits the highest photocatalytic degradation efficiency. According to the results, magnetic ferrite in a heterojunction enhances charge transfer, decreases electron–hole recombination, and increases radiation absorption. The Results of this work exhibit the efficiency of MgFe₂O₄@CuO for industrial wastewater treatment. As a result, the synthesized material is both affordable and useful for a variety of tasks.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"390-400"},"PeriodicalIF":1.6,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835798","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":"Novel fluorescent probe based on benzotriazole selective detection Hg2+ in real samples","authors":"Yongchun Liu,&nbsp;Ziming Wang,&nbsp;Guowei Deng,&nbsp;Jia Li,&nbsp;Yuan Li,&nbsp;Zhichuan Shi","doi":"10.1002/jccs.202400367","DOIUrl":"https://doi.org/10.1002/jccs.202400367","url":null,"abstract":"<p>A novel reaction probe O-(2-(4-(1H-benzo[d][1,2,3]triazol-1-yl)phenyl)-4-oxo-4H-chromen-3-yl) O-phenyl carbonothioate (<b>O-PCBE</b>) synthesized from benzotriazole and benzopyrone. The structure was confirmed by NMR, HRMS, and IR characterization. The probe <b>O-PCBE</b> was non-fluorescent until Hg²⁺ was added, which markedly enhanced fluorescence with an excitation wavelength of 536 nm. The detection mechanism has been thoroughly validated through DFT calculations. Probe <b>O-PCBE</b> can sensitively detect Hg²⁺, achieving a detection limit of 1.08 × 10⁻⁷ mol/L. Within a pH range of 4–10, the probe exhibits high selectivity, a rapid detection response (2 min), and excellent anti-interference properties. Additionally, the probe demonstrates good recovery and accuracy in detecting real water samples.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 3","pages":"348-356"},"PeriodicalIF":1.6,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143688909","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":"Toward design of novel materials for lithium-ion batteries: Aluminium nanoparticle-assisted seaweed-based separator","authors":"Sharon Mugobera,&nbsp;Kyuchul Lee,&nbsp;Jihyuk Jung,&nbsp;Inho Cho,&nbsp;Jang Myoun Ko,&nbsp;Kwang Se Lee","doi":"10.1002/jccs.202400338","DOIUrl":"https://doi.org/10.1002/jccs.202400338","url":null,"abstract":"<p>Separators are a crucial component and play a pivotal role in battery performance and safety. In this study, a cellulose nanofibril separator was prepared from red algae. The generated nanosized cellulose fibrils were used in the preparation of the separator. The produced separator was analyzed for electrochemical performance, thermal stability, and morphology in comparison to the commercial polyethylene (PE) separator. The obtained densely linked nanoporous separator exhibited a capacity retention of 80% over 600 cycles. It had very good wettability and ionic conductivity results due to its excellent hydrophilic nature enhanced by the presence of the hydroxyl groups. The excellent physical properties of the aluminium nanoparticle-assisted seaweed-based separator (ASS) due to the presence of Al₂O₃, aided in its resilience to heat and maintained its dimensions. It exhibited greater electrochemical performance compared to the commercial PE. At 2C the discharge specific capacity was at 83 mAh/g for ASS and PE 77 mAh/g. However, the separators both exhibited comparable results at low C-rates. This study offers an achievable option for the production of an effective seaweed-based separator for use in lithium-ion batteries exceptional physical properties.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"401-408"},"PeriodicalIF":1.6,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836362","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}