Journal of The Chinese Chemical Society最新文献

{"title":"Nitrogen-doped graphene oxide/sodium lignocellulose composites with 3D structure as negative additives for lead-acid batteries","authors":"Senlin Wang,&nbsp;Yi Zhang,&nbsp;Xinru Wang","doi":"10.1002/jccs.70012","DOIUrl":"https://doi.org/10.1002/jccs.70012","url":null,"abstract":"<p>The hydrogen evolution reaction (HER) and irreversible sulfation of the negative electrode in lead-acid batteries can significantly decrease their service life while operating in the high-rate partial state of charge (HRPSoC) mode. To overcome this challenge, composites with a 3D structure of nitrogen-doped graphene oxide /sodium lignosulfonate composites (GLSN) were synthesized hydrothermally by utilizing graphene oxide (GO), sodium lignosulfonate (LS), and urea as raw materials, and added to the negative active material (NAM) of lead-acid batteries as additives. SEM, XRD, and XPS were utilized to characterize the composites. Meanwhile, the electrochemical properties of the composite electrodes and simulated battery performance were tested. The results established that GLSN composites were composed of a three-dimensional mesoporous structure. The addition of 0.5 weight percent GLSN to NAM effectively suppresses HER, significantly improves the initial discharge specific capacity (182.91 mAh·g⁻¹), and prolongs the HRPSoC cycle life (19,552 times) of lead-acid batteries.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"476-487"},"PeriodicalIF":1.6,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949781","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":"Research of anharmonic effect of reaction related to DEE combustion","authors":"Yufan Du,&nbsp;Lei Shi,&nbsp;Wenhan Zhang,&nbsp;Wenwen Xia,&nbsp;Li Yao","doi":"10.1002/jccs.70004","DOIUrl":"https://doi.org/10.1002/jccs.70004","url":null,"abstract":"<p>Cracking of diethyl ether and reactions of diethyl ether (DEE) with free radicals constitute crucial aspects of research on oxygenated fuels. This paper investigates 17 reactions involved in the combustion process of DEE, calculating harmonic and anharmonic reaction rate constants across a temperature range of 300–4000 K. The Yao-Lin method and transition state theory are employed to determine these kinetic and thermodynamic parameters of the reaction system. Specifically, the Wigner model is employed for the correction of tunneling. Furthermore, pressure-dependent rate constants were respectively calculated by TS and RRKM-ME theory. The results indicate that in the majority of reactions, the disparity between the harmonic rate constants and the anharmonic rate constants widens with increasing temperature, and the anharmonic reaction rates align more closely with the experimental values. Remarkably, certain reactions demonstrate significant negative temperature coefficient (NTC) behavior. Furthermore, the effect of pressure on the DEE decomposition reaction is significant.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"374-389"},"PeriodicalIF":1.6,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143836385","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":"Insights into solvent-polarity-dependent excited state behaviors for EDBT fluorophore: A computational study","authors":"Junping Xiao,&nbsp;Ang Liu,&nbsp;Zishan Peng,&nbsp;Xinrui Chen","doi":"10.1002/jccs.70011","DOIUrl":"https://doi.org/10.1002/jccs.70011","url":null,"abstract":"<p>The molecular properties of 2,2′-((1E, 1′ E)-hydrazine-1,2-diylidenebis(methanylylidene))bis(4-(1,2,2-triphenylvinyl)phenol) (EDBT) in cyclohexane (CYC), tetrahydrofuran (THF), and acetonitrile (MeCN) solvents have been studied theoretically. The optimal reaction path can be found to regulate the occurrence of excited state intramolecular proton transfer (ESIPT) reaction. In S₁ state, the strength of dual hydrogen bonds O1-H2···N3 and O4-H5···N6 increases significantly and contributes to the ESIPT reaction in a way providing the driving force. We calculated the infrared (IR) vibrational spectrum to analyze the movement of both O1-H2 and O4-H5 bond expansion vibrations and then studied the change of hydrogen bonding strength. In addition, from the rearrangement of frontier molecular orbital (FMOs), the electron density distribution is also an extremely case for predicting ESIPT tendency. According to potential energy curves, the ESIPT reaction occurs after the molecule absorbs the photon to reach the excited state, and the hydrogen atoms of the O1-H2 and O4-H5 bonds combine with the adjacent nitrogen atoms to form an isomer. After the completion of the ESIPT reaction process, the S₁ state returns to the S₀ state with recovering the original structure. The barrier size and photoexcitation characteristics in different solvents were compared, based on which we present that the increase of solvent polarity promotes the occurrence of ESIPT reaction process for EDBT fluorophore.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"457-463"},"PeriodicalIF":1.6,"publicationDate":"2025-03-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143950549","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":"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}