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Preview: Journal of the Chinese Chemical Society 04/2025 《中国化学会会刊》2025年4月
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-16 DOI: 10.1002/jccs.70023
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引用次数: 0
Contents and Masthead: Journal of the Chinese Chemical Society 4/2025 目录及刊头:《中国化学会学报》4/2025
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-16 DOI: 10.1002/jccs.70022
{"title":"Contents and Masthead: Journal of the Chinese Chemical Society 4/2025","authors":"","doi":"10.1002/jccs.70022","DOIUrl":"https://doi.org/10.1002/jccs.70022","url":null,"abstract":"","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 4","pages":"360-366"},"PeriodicalIF":1.6,"publicationDate":"2025-04-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/jccs.70022","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143835810","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}
引用次数: 0
Sulfur-vacancy-enriched ZnIn2S4 rods for accelerated photocatalytic degradation of antibiotics via enhanced oxygen activation and charge dynamics 富硫空穴ZnIn2S4棒通过增强氧活化和电荷动力学加速光催化降解抗生素
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-15 DOI: 10.1002/jccs.70015
Salman Hayat, Khuloud A. Alibrahim, Syed Ul Hasnain Bakhtiar, Sharafat Ali
{"title":"Sulfur-vacancy-enriched ZnIn2S4 rods for accelerated photocatalytic degradation of antibiotics via enhanced oxygen activation and charge dynamics","authors":"Salman Hayat,&nbsp;Khuloud A. Alibrahim,&nbsp;Syed Ul Hasnain Bakhtiar,&nbsp;Sharafat Ali","doi":"10.1002/jccs.70015","DOIUrl":"https://doi.org/10.1002/jccs.70015","url":null,"abstract":"<p>The removal of persistent antibiotics from wastewater is a critical challenge for sustainable environmental remediation. Photocatalysis offers a promising solution, yet its efficacy is often limited by inefficient structural design and inadequate activation of molecular oxygen (O<sub>2</sub>). Here, we report a rod-shaped ZnIn<sub>2</sub>S<sub>4</sub> photocatalyst enriched with strategically engineered sulfur vacancies (Sv-ZIS) that address these bottlenecks. The introduction of sulfur vacancies narrows the bandgap, enhancing visible-light absorption and inducing defect levels that facilitate superior charge separation and transfer. These vacancies also boost the adsorption energy and chemisorption of O<sub>2</sub> molecules, thereby catalyzing the production of superoxide radicals (˙O<sub>2</sub><sup>−</sup>) with high efficiency. The rod-like morphology further augments the adsorption and interaction of tetracycline molecules with reactive oxygen species (ROS), significantly enhancing photocatalytic degradation performance. Sv-ZIS achieves tetracycline degradation rates nearly fourfold greater than its bulk counterpart (Bulk-ZnIn<sub>2</sub>S<sub>4</sub>), underscoring its transformative potential. This work pioneers a novel structural and defect engineering strategy, advancing the development of high-performance photocatalysts for tackling antibiotic pollutants in wastewater treatment.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"513-522"},"PeriodicalIF":1.6,"publicationDate":"2025-04-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949884","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}
引用次数: 0
Effective cyanide ions detection using neutral red receptor: Spectroscopic, colorimetric detection and theoretical deformation density analysis 使用中性红色受体有效检测氰化物离子:光谱、比色检测和理论变形密度分析
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-13 DOI: 10.1002/jccs.70005
Hossein Tavallali, Sara Fakhraee, Aghdas Papari Moghaddam, Abolfath Parhami, Mohammad Ali Karimi
{"title":"Effective cyanide ions detection using neutral red receptor: Spectroscopic, colorimetric detection and theoretical deformation density analysis","authors":"Hossein Tavallali,&nbsp;Sara Fakhraee,&nbsp;Aghdas Papari Moghaddam,&nbsp;Abolfath Parhami,&nbsp;Mohammad Ali Karimi","doi":"10.1002/jccs.70005","DOIUrl":"https://doi.org/10.1002/jccs.70005","url":null,"abstract":"&lt;p&gt;Cyanides are toxic compounds and environmental pollutants that have destructive effects on human health and ecosystems. Nevertheless, the cyanide-containing compounds are widely used in industrial applications, making their detection crucial for avoiding human and environmental exposure. This research introduces the Neutral Red as an effective and sensitive colorimetric sensor for detecting &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;CN&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt;. The interaction of cationic Neutral Red (&lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;NRH&lt;/mi&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt;) with &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;CN&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; was studied through a combination of experimental and quantum mechanical approaches. The UV–Vis and &lt;sup&gt;1&lt;/sup&gt;H-NMR spectra and colorimetric response of &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;NRH&lt;/mi&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; to &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;CN&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; indicated the formation of the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;NRH&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mi&gt;CN&lt;/mi&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; complex. Theoretical analyses based on density functional theory showed that the protonated pyrazine ring of the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;NRH&lt;/mi&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; is the favorable binding site for &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;CN&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt;. Theoretical deformation density analysis visualized the area of electron density accumulation and depletion in the &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;mi&gt;NRH&lt;/mi&gt;\u0000 &lt;mo&gt;−&lt;/mo&gt;\u0000 &lt;mi&gt;CN&lt;/mi&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; and revealed that the orbital relaxation and kinetic energy pressure have a competitive contribution to the total deformation density. The time-dependent density functional theory (DFT) analyses simulated the UV–Vis spectrum and the electron transition characteristics. Furthermore, the quantum theory of atoms in molecules (QTAIM) confirmed the existence of a noncovalent interaction between &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 &lt;msup&gt;\u0000 &lt;mi&gt;NRH&lt;/mi&gt;\u0000 &lt;mo&gt;+&lt;/mo&gt;\u0000 &lt;/msup&gt;\u0000 &lt;/mrow&gt;&lt;/math&gt; and &lt;span&gt;&lt;/span&gt;&lt;math&gt;\u0000 &lt;mrow&gt;\u0000 ","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"523-537"},"PeriodicalIF":1.6,"publicationDate":"2025-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143950081","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}
引用次数: 0
Green electrosynthesis strategies of SnO catalysts for enhanced photodegradation of 2,4-dichlorophenol 促进2,4-二氯苯酚光降解的SnO催化剂的绿色电合成策略
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-11 DOI: 10.1002/jccs.70014
T. A. M. Torlaema, Nur Farhana Jaafar, A. A. A. Mutalib, A. H. Lahuri
{"title":"Green electrosynthesis strategies of SnO catalysts for enhanced photodegradation of 2,4-dichlorophenol","authors":"T. A. M. Torlaema,&nbsp;Nur Farhana Jaafar,&nbsp;A. A. A. Mutalib,&nbsp;A. H. Lahuri","doi":"10.1002/jccs.70014","DOIUrl":"https://doi.org/10.1002/jccs.70014","url":null,"abstract":"<p>The electrogeneration of SnO using an environmentally friendly approach was assessed by utilizing three different electrolytes: N,N-dimethylformamide (DMF), plant extract (PE), and a combination of PE with a deep eutectic solvent (PE-DES). The catalysts were characterized through FTIR, XRD, BET surface area analysis, and UV–Vis DRS to determine their structural and optical properties. The photocatalytic degradation of 2,4-dichlorophenol (2,4-DCP) was then evaluated for each catalyst under visible light exposure. At pH 3, SnO-PE-DES exhibited the highest degradation rate of 99.22%, making it the most efficient catalyst. SnO-DMF showed a degradation efficiency of 93.81%, while commercial SnO achieved 86.60%. The degradation efficiency of SnO-PE alone was only 23.46%, but incorporating DES significantly improved its performance. This enhancement is attributed to DES's ability to promote a more organized SnO structure, increasing the surface area and improving interactions with 2,4-DCP molecules. Due to its environmentally friendly synthesis and outstanding photocatalytic activity, SnO-PE-DES was selected for further optimization studies. This catalyst demonstrates great potential for photocatalytic applications in wastewater treatment. Its impressive performance under visible light, coupled with its eco-friendly synthesis, makes it a promising candidate for large-scale environmental remediation projects powered by solar energy.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"498-512"},"PeriodicalIF":1.6,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949892","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}
引用次数: 0
Copper-promoted reductive Claisen rearrangement of allyloxyanthraquinones in the presence of 1,10-phenanthroline in ionic liquid: Antibacterial and antioxidant properties of products, and DFT-D mechanistic studies 离子液体中1,10-菲罗啉存在下,铜促进烯丙氧基蒽醌的还原Claisen重排:产物的抗菌和抗氧化性能,以及DFT-D机理研究
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-11 DOI: 10.1002/jccs.70008
Hasti Taherkhorsand, Ghasem Aghapour, Mehdi Zamani
{"title":"Copper-promoted reductive Claisen rearrangement of allyloxyanthraquinones in the presence of 1,10-phenanthroline in ionic liquid: Antibacterial and antioxidant properties of products, and DFT-D mechanistic studies","authors":"Hasti Taherkhorsand,&nbsp;Ghasem Aghapour,&nbsp;Mehdi Zamani","doi":"10.1002/jccs.70008","DOIUrl":"https://doi.org/10.1002/jccs.70008","url":null,"abstract":"<p>An efficient method is described for rapid reductive Claisen rearrangement of 1-prop-2′-enyloxy(allyloxy)anthraquinones to 1-hydroxy-2-(prop-2′-enyl)anthraquinones using copper powder in the presence of 1,10-phenanthroline in ionic liquid 1-methylimidazolium tetrafluoroborate ([Hmim]BF<sub>4</sub>) in excellent yields. Some other functional groups tolerate this [3,3] sigmatropic reaction so that it can be operated in an excellent chemoselective manner. Also in continuation, the results of dispersion-corrected density functional theory (DFT-D) mechanistic studies for non-reductive and reductive Claisen rearrangements of 1-allyloxyanthraquinones with various substituents are compared. In consistency with the experimental observations, it was found that the reductive [3,3] sigmatropic transformation is kinetically and thermodynamically more favorable. Also, the energy barrier for the keto-enol tautomerization of the resulting intermediates is significantly reduced in the presence of ionic liquid. In addition, from the obtained minimum inhibitory and bactericidal concentrations (MIC and MBC) results in antibacterial study, it was found that between the evaluated rearranged products, 1,4-dihydroxy-2,3-bis(prop-2′-enyl)anthraquinone <b>19</b> exhibits antibacterial activity against both kinds of bacteria <i>S</i>. <i>aureus</i> and especially <i>E. coli</i>. Finally, in the study of antioxidant property of the rearranged products, 1,8-dihydroxy-2,7-bis(prop-2′-enyl)anthraquinone <b>29</b> showed the highest activity.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"538-563"},"PeriodicalIF":1.6,"publicationDate":"2025-04-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949891","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}
引用次数: 0
Innovative approach to solar hydrogen generation using SnO2 photocatalyst in water splitting 水裂解中使用SnO2光催化剂的太阳能制氢创新方法
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-02 DOI: 10.1002/jccs.70009
Muhammad Junaid, Mohamed Sharaf, Mohammed EI-Meligy, Muhammad Amjad Riaz, Mohd Arif Dar, Irfan Ullah Khan
{"title":"Innovative approach to solar hydrogen generation using SnO2 photocatalyst in water splitting","authors":"Muhammad Junaid,&nbsp;Mohamed Sharaf,&nbsp;Mohammed EI-Meligy,&nbsp;Muhammad Amjad Riaz,&nbsp;Mohd Arif Dar,&nbsp;Irfan Ullah Khan","doi":"10.1002/jccs.70009","DOIUrl":"https://doi.org/10.1002/jccs.70009","url":null,"abstract":"<p>This research explores the capabilities of SnO<sub>2</sub> thin films in renewable energy, with a focus on hydrogen generation through photoelectrochemical (PEC) water splitting. X-ray diffraction (XRD) analysis identifies a tetragonal rutile crystal structure, indicating a highly crystalline phase free from secondary phases. A crystallite size of about 40 nm, determined via the Debye–Scherrer formula, suggests enhanced catalytic suitability for PEC applications. Scanning electron microscopy (SEM) reveals a web-like, rough surface, beneficial for water splitting by providing a high surface area that improves light absorption and charge transfer. The interconnected SnO<sub>2</sub> nanoparticles, averaging 28.63 nm in size, create active sites that further boost photocatalytic performance. UV-Vis spectroscopy shows strong absorption in the UV range (300–330 nm) with limited visible light absorption, consistent with a wide bandgap of approximately 3.63 eV. With 72.5% transparency in the visible spectrum, SnO<sub>2</sub> proves effective as a transparent conducting oxide (TCO), advantageous in optoelectronic devices. Electrochemical impedance spectroscopy (EIS) highlights low charge transfer resistance, and linear sweep voltammetry (LSV) reveals significant photocurrent density, supporting SnO<sub>2</sub>'s effectiveness in PEC applications. The solar-to-hydrogen (STH) efficiency is 3.526% at 0.8 V, demonstrating SnO<sub>2</sub>'s proficiency in hydrogen production. Additionally, chronoamperometry confirms the film's stability and light responsiveness. A high hydrogen production rate of 3256.93 mol/g over 6 h is attributed to the porous structure of the film, which enhances light harvesting and the hydrogen evolution reaction. These findings establish SnO<sub>2</sub> thin films as a promising material for hydrogen generation and renewable energy applications.</p>","PeriodicalId":17262,"journal":{"name":"Journal of The Chinese Chemical Society","volume":"72 5","pages":"488-497"},"PeriodicalIF":1.6,"publicationDate":"2025-04-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143949710","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}
引用次数: 0
Nitrogen-doped graphene oxide/sodium lignocellulose composites with 3D structure as negative additives for lead-acid batteries 三维结构氮掺杂氧化石墨烯/木质纤维素钠复合材料作为铅酸电池负极添加剂
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-04-01 DOI: 10.1002/jccs.70012
Senlin Wang, Yi Zhang, Xinru Wang
{"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<sup>−1</sup>), 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}
引用次数: 0
Research of anharmonic effect of reaction related to DEE combustion DEE燃烧相关反应的非调和效应研究
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-03-31 DOI: 10.1002/jccs.70004
Yufan Du, Lei Shi, Wenhan Zhang, Wenwen Xia, Li Yao
{"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}
引用次数: 0
Insights into solvent-polarity-dependent excited state behaviors for EDBT fluorophore: A computational study EDBT荧光团的溶剂极性依赖激发态行为:一项计算研究
IF 1.6 4区 化学
Journal of The Chinese Chemical Society Pub Date : 2025-03-26 DOI: 10.1002/jccs.70011
Junping Xiao, Ang Liu, Zishan Peng, Xinrui Chen
{"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 S<sub>1</sub> 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 S<sub>1</sub> state returns to the S<sub>0</sub> 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}
引用次数: 0
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