ChemistryOpenPub Date : 2026-07-15DOI: 10.1002/open.202500443
Hafiz Muhammad Sarfraz, Abdul Ghafoor, Shoaib Ahmad, Muhammad Farhan, Khadija Zahra, Amina Kanwal, Qaiser Farid Khan, Abdulrahman Alasmari, Muhammad Afzaal, Muhammad Munir, Shafaqat Ali
{"title":"Reducing Ammonia Emission during Food Waste Composting and Enhancing Compost Quality Using Different Additives.","authors":"Hafiz Muhammad Sarfraz, Abdul Ghafoor, Shoaib Ahmad, Muhammad Farhan, Khadija Zahra, Amina Kanwal, Qaiser Farid Khan, Abdulrahman Alasmari, Muhammad Afzaal, Muhammad Munir, Shafaqat Ali","doi":"10.1002/open.202500443","DOIUrl":"https://doi.org/10.1002/open.202500443","url":null,"abstract":"<p><p>The generation of food waste (FW) is escalating globally. FW can be transformed into a profitable product, i.e., compost and achieve zero waste. Overcoming such difficulties is needed for improving compost quality and the promotion of sustainable waste management practices. The study reports the effectiveness of various additives to increase the quality of compost. Results reveal that the adjustment of pH to 7, 6, and 5 decreases the emission of ammonia by 20%, 45%, and 55%, respectively. Germination index for tomato seeds is 142%. The germination rate for all seeds is 100%. The compost application in agricultural soil enhances total phosphorus by 2%, total nitrogen by 1.4%, and total potassium by 2.4%. The bulk density of quality compost is 1.2 g cm<sup>-3</sup>. The study suggests the way to achieve Sustainable Development Goals 12 and 13 by promoting sustainable methods that minimize organic waste and decrease ammonia emissions to alleviate the effects of climate change.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":" ","pages":"e202500443"},"PeriodicalIF":3.0,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148454881","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}
ChemistryOpenPub Date : 2026-07-15DOI: 10.1002/open.202500487
Kien Trung Pham, Huyen Thi Nguyen, Thu Chau Uyen Le, Thien Tri Vu, Thanh Huu Le, Hung Tran Nguyen, Duong Duc La, Duy Khiem Nguyen, Dinh Duc Nguyen
{"title":"Protective Coating From PVP Resin Precursor: A Low-Cost Approach to Tackling Challenges of Aluminum-Based Anode Material for Lithium-Ion Batteries","authors":"Kien Trung Pham, Huyen Thi Nguyen, Thu Chau Uyen Le, Thien Tri Vu, Thanh Huu Le, Hung Tran Nguyen, Duong Duc La, Duy Khiem Nguyen, Dinh Duc Nguyen","doi":"10.1002/open.202500487","DOIUrl":"10.1002/open.202500487","url":null,"abstract":"<p>Aluminum is a promising anode material for lithium-ion batteries (LIBs) due to its high theoretical capacity, low cost, and natural abundance. However, severe volume changes during cycling lead to rapid structural degradation and poor performance. In this work, a simple and scalable surface modification strategy is proposed to enhance the electrochemical performance of aluminum anodes. Commercial aluminum powder was uniformly coated with polyvinylpyrrolidone and subsequently carbonized to form a continuous amorphous carbon shell. Structural and morphological analyses confirmed complete carbon coverage on the aluminum particles. Electrochemical measurements demonstrated that the carbon-coated aluminum anode delivered a specific capacity ≈150% higher than that of pristine aluminum and exhibited markedly improved cycling stability. The carbon layer effectively mitigated volume-induced degradation and enabled a progressive lithiation behavior from the particle surface toward the core. Electrochemical impedance spectroscopy further revealed reduced charge–transfer resistance and more stable solid electrolyte interphase formation over repeated cycles. These results indicate that carbon-coated aluminum is a viable and scalable anode material, offering enhanced capacity retention and durability for next-generation LIBs.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.202500487","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148454813","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}
ChemistryOpenPub Date : 2026-07-15DOI: 10.1002/open.70256
Haijie Li, Yuguang Chang, Qing Wei, Jingjing Cao
{"title":"Mechanisms and Performance of a Copper-Modified Lead Dioxide Anode for Electrochemical Cephalexin Removal: Roles of Hydroxyl Radicals and Operational Parameters","authors":"Haijie Li, Yuguang Chang, Qing Wei, Jingjing Cao","doi":"10.1002/open.70256","DOIUrl":"10.1002/open.70256","url":null,"abstract":"<p>Cephalexin (CEX), a widely used β-lactam antibiotic, is frequently detected in pharmaceutical and municipal wastewater and requires efficient removal before discharge. In this study, a Cu-modified PbO<sub>2</sub> anode (Cu/PbO<sub>2</sub>) was fabricated for electrochemical advanced oxidation of CEX. Compared with pristine PbO<sub>2</sub>, Cu/PbO<sub>2</sub> showed a 2.35-fold higher voltammetric charge (<i>q*</i>) and a lower charge–transfer resistance (17.5 vs. 21.2 Ω cm<sup>2</sup>), indicating more accessible electroactive sites and faster interfacial electron transfer. Under optimized conditions, CEX removal reached 70.9 ± 1.2% at 20 mA cm<sup>−2</sup> within 120 min; increasing the current density to 30 mA cm<sup>−2</sup> decreased the apparent rate constant from 0.0110 to 0.0092 min<sup>−2</sup>. Acidic conditions favored CEX degradation, with removal increasing from 64.5 ± 0.5% at pH 9 to 80.2 ± 1.1% at pH 3. Chloride showed a concentration-dependent dual effect: 0.5–1.0 mM Cl<sup>−</sup> enhanced CEX oxidation through reactive chlorine species, whereas 2–3 mM Cl<sup>−</sup> inhibited degradation by competing for surface sites and scavenging hydroxyl radicals. Radical-quenching experiments confirmed that hydroxyl radicals (<sup>•</sup>OH) were the dominant oxidants. Overall, Cu modification improves the activity and durability of PbO<sub>2</sub> anodes and offers a practical design strategy for electrochemical treatment of antibiotic-contaminated wastewater.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70256","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148454856","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}
ChemistryOpenPub Date : 2026-07-15DOI: 10.1002/open.70211
Giuseppe E. Figlino, Nicaely M. O. Pereira, Erick L. Bastos, Mônica F. Z. J. Toledo, Milene M. Hornink, Flávia Manarin, Hélio A. Stefani
{"title":"Palladium-Catalyzed Cascade Sonogashira Cyclization for Synthesis of Fluorescent Benzofuran Amino Acids","authors":"Giuseppe E. Figlino, Nicaely M. O. Pereira, Erick L. Bastos, Mônica F. Z. J. Toledo, Milene M. Hornink, Flávia Manarin, Hélio A. Stefani","doi":"10.1002/open.70211","DOIUrl":"10.1002/open.70211","url":null,"abstract":"<p>In this work, we developed an efficient methodology for the synthesis of benzofurans using Sonogashira-type reactions between iodotyrosine and alkyne derivatives (aromatic, heteroaromatic, and alkyl), catalyzed by palladium salts. The methodology enabled the formation of the desired products under mild conditions, with yields ranging from 35% to 92%. The reaction exhibited broad tolerance toward different substituent groups on the aromatic rings, demonstrating its synthetic versatility. Fluorescence quantum yields of selected derivatives ranged from 11% to 35%, with specific aryl substituents affording markedly enhanced emission efficiencies.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70211","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148454815","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}
ChemistryOpenPub Date : 2026-07-15DOI: 10.1002/open.70260
Bingwei Zhong, Bo Xia, Nan Wang, Jing Hu, Xulei Zhao
{"title":"Boosting Photocatalytic Performance of ZnO via Ce-Induced d-Band Modulation: Synthesis and Rhodamine B Degradation","authors":"Bingwei Zhong, Bo Xia, Nan Wang, Jing Hu, Xulei Zhao","doi":"10.1002/open.70260","DOIUrl":"10.1002/open.70260","url":null,"abstract":"<p>Synthetic dyes are persistent organic pollutants in aquatic environments, posing serious ecological and health risks. Here, we report a morphology-guided and interface-engineered ZnO-based photocatalyst for efficient dye degradation. Among morphology-controlled ZnO architectures, sphere-like ZnO exhibited superior activity owing to favorable structural and surface characteristics. Subsequent deposition of CeO<sub>2</sub> formed a CeO<sub>2</sub>/ZnO heterojunction, in which mixed-valence Ce<sup>3+</sup>/Ce<sup>4+</sup> species promoted interfacial charge redistribution and reactive oxygen species generation, leading to an enhancement exceeding 50% in degradation kinetics compared with pristine ZnO. Density functional theory calculations revealed that interfacial electron transfer induces an upward shift of the Zn d-band center, facilitating oxygen activation. The catalytic performance was further optimized under representative reaction conditions, and a magnetically separable CeO<sub>2</sub>/ZnO–ZnFe<sub>2</sub>O<sub>4</sub> composite was constructed to enable efficient catalyst recovery and long-term stability. This work demonstrates how morphology control and heterojunction design cooperatively regulate electronic structure and photocatalytic reactivity in oxide-based systems for environmental remediation.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70260","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148454823","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}
ChemistryOpenPub Date : 2026-07-15DOI: 10.1002/open.70261
İsmail Yılmaz, Müslüm Kuzu, Hasan Almohammed, Aseel Almadhoun, Hasan Solmaz, Raneem Mamoun Ali Nour
{"title":"Synthesis, Characterization, and Biological Evaluation of Co(II), Cu(II), and Ni(II) Complexes With 2,2′-Bipyridine-5,5′-Dicarboxamide Ligands: Antibacterial and Enzyme Inhibition Studies","authors":"İsmail Yılmaz, Müslüm Kuzu, Hasan Almohammed, Aseel Almadhoun, Hasan Solmaz, Raneem Mamoun Ali Nour","doi":"10.1002/open.70261","DOIUrl":"10.1002/open.70261","url":null,"abstract":"<p>This study reports the synthesis and characterization of two novel 2,2′-bipyridine-5,5′-dicarboxamide ligands (L1 and L2) and their corresponding Co(II), Cu(II), and Ni(II) complexes. The structures of the free ligands were verified using FTIR, NMR, UV–Vis, elemental analysis, and mass spectrometry, while the metal complexes were characterized through FTIR, MALDI-TOF MS, UV–Vis, and magnetic susceptibility techniques. Single-crystal X-ray diffraction was employed to elucidate the structure of L1. Biological evaluation against resistant bacterial strains identified Co-L2 as a potent antimicrobial agent, exhibiting a quantitative Minimum inhibitory concentration (MIC) of 500 μg/mL against <i>E. coli</i>, <i>P. aeruginosa</i>, and <i>S. aureus</i>. Furthermore, enzyme inhibition assays revealed that Ni-L2 was the most effective inhibitor for pancreatic lipase (IC50 = 0.36 μM) and butyrylcholinesterase (IC50 = 4.53 μM). In contrast, the free L2 ligand demonstrated the strongest inhibitory potency against acetylcholinesterase (IC50 = 0.479 μM). These findings underscore the influence of 5,5′-regiochemistry on the biological efficacy of bipyridine-based systems.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70261","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148454900","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}
ChemistryOpenPub Date : 2026-07-14DOI: 10.1002/open.70262
Dominique Lumpp, Samrin Shaikh, Jan-Dominik Krueger, Fabian Riebesehl, Christiane Roller, Charlotte Ruhmlieb, Baldur Schroeter, Carina Hedrich, Martin Ritter, Irina Smirnova, Bodo Fiedler, Jakob Albert
{"title":"Investigations on the Role of Support and Synthesis Procedure for the Rux–Cuy/CNT-Catalysed Hydrogenolysis of Glycerol to 1,2-Propanediol","authors":"Dominique Lumpp, Samrin Shaikh, Jan-Dominik Krueger, Fabian Riebesehl, Christiane Roller, Charlotte Ruhmlieb, Baldur Schroeter, Carina Hedrich, Martin Ritter, Irina Smirnova, Bodo Fiedler, Jakob Albert","doi":"10.1002/open.70262","DOIUrl":"10.1002/open.70262","url":null,"abstract":"<p>Tailoring support effects plays an important role for controlling activity and selectivity in heterogeneously catalyzed gas–liquid reactions. Sophisticated carbon supports like single- and multiwall carbon nanotubes (CNTs) as well as in house produced Globugraphite were used for the synthesis of bimetallic Ru–Cu catalysts, which were tested in a multibatch reactor setup for the chemical hydrogenolysis of glycerol to 1,2-propanediol (1,2-PDO) in aqueous solution. In-depth characterization using multiple tools like inductively coupled plasma optical emission spectrometry, CHNS-O analysis, N<sub>2</sub>-physisorption, scanning electron microscopy, transmission electron microscopy, energy-dispersive X-ray spectroscopy, powder X-ray diffraction, H<sub>2</sub>-temperature programmed reduction, laser diffraction, and point of zero charge measurements revealed the dominating effects that the various carbon supports exert on the catalytic performance. The best-performing catalyst synthesized by wetness impregnation consisted of Ru–Cu<sub>3</sub> nanoparticles (NPs) from mixed RuCl<sub>3</sub> and Cu(NO<sub>3</sub>)<sub>2</sub> precursors dispersed on multiwall CNT Baytubes with a productivity of <i>p </i>= 12.74 g<sub>1,2-PDO</sub> g<sub>active</sub> <sub>metal</sub><sup>−1</sup> h<sup>−1</sup>. Its superior activity combined with high 1,2-PDO selectivity (<i>S</i> = 75%) can be explained both by the nature of the highly dispersed Ru and Cu NPs showing the lowest reduction peak temperature on entangled tubes of CNT agglomerates demonstrating a high mesopore volume for optimal reactant accessibility and the highest specific surface area of all investigated materials. This lays the foundation for implementing this highly active and selective catalyst in a future SMART reactor for glycerol valorisation.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70262","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148444660","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}
ChemistryOpenPub Date : 2026-07-13DOI: 10.1002/open.70234
Sermarajan Arunachalam, Balamurali MM, Ramachandran Gnanasekaran
{"title":"Molecular Adaptations of Thermophilic Proteins—From Mechanistic Understanding to Machine Learning Approaches","authors":"Sermarajan Arunachalam, Balamurali MM, Ramachandran Gnanasekaran","doi":"10.1002/open.70234","DOIUrl":"10.1002/open.70234","url":null,"abstract":"<p>Thermophilic proteins are known for their stability and activity at elevated temperatures and hence serve as useful models for engineering enzymes with enhanced stability. The stability of these proteins is governed by both thermodynamic and kinetic factors that affect the folding–unfolding equilibrium and the rate of irreversible denaturation. Structural studies have shown that enhanced thermostability often results from multiple cooperative interactions, including improved hydrophobic packing, strengthened electrostatic interactions, and optimized hydrogen-bonding networks. Comparative studies between thermophilic and mesophilic proteins have helped to identify general mechanisms that support thermal adaptations. Mutational and protein-engineering approaches have further demonstrated the influence of specific amino acid residues or motifs on the stability through altered or modified local structural interactions. In recent years, computational approaches and machine learning methods have emerged as inevitable tools to predict protein stability. Although these approaches have improved the predictions, there still exist several limitations like limited training datasets, bias toward certain protein families, difficulties in model interpretation, etc. Therefore, combining experimental thermodynamic data, structural studies, and modern AI-based computational tools, it is possible to develop more reliable strategies to design thermostable proteins, in particular, for various industrial and biotechnological applications.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70234","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148429930","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}
ChemistryOpenPub Date : 2026-07-13DOI: 10.1002/open.70252
Thaddäus J. Koller, Alexander Pichler, Johannes N. Singer, Zehua Xu, Vasiliki Valsamidou, Reinhard M. Pritzl, Wolfgang Schnick
{"title":"Advantages of Asymmetry: A Synthetic and Structural Exploration of s-Triazine Chemistry Starting From Pyrrolated Ammeline and Melam","authors":"Thaddäus J. Koller, Alexander Pichler, Johannes N. Singer, Zehua Xu, Vasiliki Valsamidou, Reinhard M. Pritzl, Wolfgang Schnick","doi":"10.1002/open.70252","DOIUrl":"10.1002/open.70252","url":null,"abstract":"<p>Melam and ammeline are simple, <i>s</i>-triazine-based compounds first described by Liebig nearly 200 years ago. Outgoing from these two compounds, synthetic strategies for asymmetrically substituted <i>s</i>-triazines were developed. As the initial key step, Clauson–Kaas pyrrolation of the compounds’ primary amino groups was carried out, significantly improving their solubility in organic solvents and thereby facilitating further conversions. These include functionalization of the <i>s</i>-triazine bridging amino group of pyrrolated melam by reaction with electrophiles, while pyrrolated ammeline was deoxychlorinated and subsequently reacted with nucleophiles to displace the resulting Cl substituent. Moreover, a reaction protocol for reversion of pyrrolyl into amino groups was developed, which involved ozonolysis, followed by treatment with aqueous NaOCl of the resulting formamide derivatives. Thereby, melam derivatives with essentially the same coordination site but enhanced solubilities were obtained. This enabled the preparation of a Cu(II) coordination complex from aqueous solution, which is unheard of for melam itself. Finally, the thus accessible <i>s</i>-triazines were structurally characterized to gain deeper insights on how the different conducted transformations influence the physicochemical properties relevant for future applications.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70252","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148429986","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}
ChemistryOpenPub Date : 2026-07-13DOI: 10.1002/open.70248
Caijie Bu, Tao Yuan, Han Xiao, Jing Wei, Minyi Zhang
{"title":"Computational Study of the Photophysical Properties and Electronic Structure of Gold (III) Complexes with Different Groups","authors":"Caijie Bu, Tao Yuan, Han Xiao, Jing Wei, Minyi Zhang","doi":"10.1002/open.70248","DOIUrl":"10.1002/open.70248","url":null,"abstract":"<p>A series of novel delayed phosphorescent gold(III) complexes, Au(EDG)(EAG) (where EDG = electron-donating group and EAG = electron-accepting group), have been reported, exhibiting stable and high-performance luminescence. The thermally stimulated delayed phosphorescence (TSDP) of these gold(III) complexes has been attributed to phosphorescence emission from the second triplet excited state T<sub>2</sub>. However, the underlying reason why the T<sub>2</sub> state dominates the phosphorescent emitting state remains unclear. Moreover, the effects of different substituent groups on TSDP efficiency have not been fully explored. Thus, this work employs time-dependent density functional theory (TD-DFT) calculations to investigate the electronic structures, transition characteristics, and photophysical properties of Au1-7 complexes, aiming to elucidate the TSDP luminescence mechanism of these complexes. Analysis of electron–hole orbitals reveals that the internal conversion (IC) from T<sub>1</sub> to T<sub>2</sub> is more feasible. We evaluated intersystem crossing (ISC) rates and Huang–Rhys factors to rationalize the experimental observations. Our results indicate that the introduction of electron-accepting group substituents, such as phenylmethyl group, significantly alters the transition properties of the T<sub>1</sub> state. The nonradiative process from T<sub>1</sub> to T<sub>2</sub> is enhanced, leading to an extended triplet state lifetime. These findings provide valuable insights for the rational design of next-generation luminescent materials based on gold(III) complexes.</p>","PeriodicalId":9831,"journal":{"name":"ChemistryOpen","volume":"15 7","pages":""},"PeriodicalIF":3.0,"publicationDate":"2026-07-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/open.70248","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148429933","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}