Chemistry - An Asian Journal最新文献_第3页

Preparation of Nitrogen-Doped Foam Carbon Coupled with Manganese Sulfide Particles as a Composite Cathode and Optimization of Lithium-Sulfur Battery Performance. 氮掺杂泡沫碳与硫化锰复合阴极的制备及锂硫电池性能优化

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.70352

Fangfang Liu, Chunxia Li, Shan Ji, Han Zhang, Zhenlong Huang, Hui Wang

{"title":"Preparation of Nitrogen-Doped Foam Carbon Coupled with Manganese Sulfide Particles as a Composite Cathode and Optimization of Lithium-Sulfur Battery Performance.","authors":"Fangfang Liu, Chunxia Li, Shan Ji, Han Zhang, Zhenlong Huang, Hui Wang","doi":"10.1002/asia.70352","DOIUrl":"https://doi.org/10.1002/asia.70352","url":null,"abstract":"Lithium-sulfur batteries (LSBs) are ideal for next-generation energy storage systems due to their high energy density (2600 Wh kg-1) but face challenges like the polysulfide shuttle effect, slow redox kinetics, and low sulfur utilization. This study constructs MnS-PNC composite materials by uniformly growing MnS nanoparticles on N-doped carbon nets (PNC) via a hydrothermal method, using them as cathode sulfur host materials for LSBs. The 3D network structure of the carbon material provides sufficient space for active sulfur loading, and N-doping enhances the carbon material's polarity to strengthen interaction with lithium polysulfides. MnS nanoparticles on the carbon net act as catalytic active centers and chemical anchoring sites. Their synergy with PNC effectively alleviates the shuttle effect and enhances active material utilization. Electrochemical tests show: at 1 mg cm-2 loading, initial discharge capacity reaches 1079.1 mAh g-1 at 0.2 C; after 500 cycles at 1 C, it maintains 575.5 mAh g-1 with an average decay rate of 0.056% per cycle, indicating S@MnS-PNC is a promising LSB cathode host material.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e70352"},"PeriodicalIF":3.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190439","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Triazine-Based Porous Organic Polymer Electrocatalysts: Utility and Design Strategy. 三嗪基多孔有机聚合物电催化剂：应用与设计策略。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.202500756

Argha Chakraborty, Suman Mukhopadhyay

{"title":"Triazine-Based Porous Organic Polymer Electrocatalysts: Utility and Design Strategy.","authors":"Argha Chakraborty, Suman Mukhopadhyay","doi":"10.1002/asia.202500756","DOIUrl":"https://doi.org/10.1002/asia.202500756","url":null,"abstract":"In search of highly efficient electrocatalysts for fuel cells, metal-air batteries, and the conversion of CO2 to value-added products, researchers have increasingly turned to porous organic polymers (POPs) due to their tunable structures, high surface areas, and potential for incorporating catalytically active sites. The inherent modularity of POPs enables precise functionalization through the incorporation of heteroatoms, metal complexes, single atoms, and conductive additives, which can be tailored to optimize electronic and catalytic activity. Furthermore, the permanent porosity of these materials facilitates mass transport and reactant accessibility, which are critical for achieving high catalytic efficiency. The review discusses the underlying structure-activity relationships that govern POP's behavior under electrochemical conditions, as well as the current challenges associated with their conductivity, stability, and scalability. By analyzing both experimental and computational insights, critical design principles were outlined, and future directions for the development of POP-based electrocatalysts were proposed.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00756"},"PeriodicalIF":3.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190554","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Emerging Diketopyrrolopyrrole (DPP)-Based Covalent Organic Frameworks for Optoelectronic and Energy Applications. 基于二酮吡咯（DPP）的新型光电与能源共价有机框架。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.202500811

Yuvraj Patil

引用次数: 0

A Robust Ensemble Machine Learning Approach for Inhibitor Discovery: Case Study of HIV-1 NNRTI and Validation Using MD Simulation. 一种用于抑制剂发现的鲁棒集成机器学习方法：HIV-1 NNRTI案例研究和MD模拟验证。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.70340

Anvesha Shree, Pratyush Pani, Malay Kumar Rana

{"title":"A Robust Ensemble Machine Learning Approach for Inhibitor Discovery: Case Study of HIV-1 NNRTI and Validation Using MD Simulation.","authors":"Anvesha Shree, Pratyush Pani, Malay Kumar Rana","doi":"10.1002/asia.70340","DOIUrl":"https://doi.org/10.1002/asia.70340","url":null,"abstract":"The growing demand for new therapeutics highlights the need for intelligent, cost-effective, and scalable drug discovery strategies. Here, we present an artificial intelligence (AI)-based ensemble framework to accelerate the identification of small-molecule inhibitors against therapeutic targets. As a case study, we applied this approach to HIV-1 reverse transcriptase (HIV-1 RT), an essential enzyme in viral replication. Our stacking ensemble model, trained on a curated ChEMBL dataset, achieved high predictive performance (90.3% accuracy, 89.4% ROC-AUC) and was used to screen the Natural Products Atlas (NPA) database. Promising hits were evaluated through physicochemical and ADMET filters, molecular docking, and 1 µs molecular dynamics (MD) simulations. Compound NP1, which exhibited stable binding to the NNRTI binding pocket, outperformed the FDA-approved drug doravirine in post-MD characterizations. Network analysis further suggested potential allosteric regulation via residues N136 and E138. This flexible AI-MD pipeline provides an efficient strategy for discovering and repurposing inhibitors, with broad applicability to other therapeutic targets.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e70340"},"PeriodicalIF":3.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Impact of Substitution Position on the Excited-State Dynamics and Nonlinear Optical Properties of Tetraphenylethylene-Corroles. 取代位置对四苯乙烯-氯的激发态动力学和非线性光学性质的影响。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.70291

Rahul Murali, Renikindi Sravani, Swathi Nenavath, Seelam Prasanthkumar, Venugopal Rao Soma, L Giribabu, Sai Santosh Kumar Raavi

{"title":"Impact of Substitution Position on the Excited-State Dynamics and Nonlinear Optical Properties of Tetraphenylethylene-Corroles.","authors":"Rahul Murali, Renikindi Sravani, Swathi Nenavath, Seelam Prasanthkumar, Venugopal Rao Soma, L Giribabu, Sai Santosh Kumar Raavi","doi":"10.1002/asia.70291","DOIUrl":"https://doi.org/10.1002/asia.70291","url":null,"abstract":"Investigating the structure-property relationship in π-conjugated organic materials is crucial for designing efficient materials for diverse optoelectronic applications. Tailoring the molecular structure enables tuning the nonlinear optical (NLO) properties of π-conjugated systems. Herein, we report the synthesis, characterization, and photophysical properties of tetraphenylethylene (TPE)-substituted corroles in meso (meso-TPE-Cor) and beta position (β-TPE-Cor). The excited state dynamics, investigated using femtosecond transient absorption spectroscopy (fs-TAS) with excitation at the Soret band (400 nm), revealed an internal conversion in the 250-303 fs range, vibrational relaxation (VR) in 7.1-12.7 ps range, an intersystem crossing (ISC) in 0.94-1.05 ns range, and the triplet lifetime in 0.111-0.126 µs range. Comparatively, β-TPE-Cor exhibited faster ISC and VR than meso-TPE-Cor. Furthermore, the NLO properties of both the corroles were investigated using the femtosecond Z-scan technique. Both the corroles exhibited significantly strong NLO parameters, characterized by prominent three-photon absorption (3PA) coefficients (∼10-4 cm3/GW2), high nonlinear refractive index (n2 ∼10-14 cm2/W), and hyperpolarizabilities (γ ∼ 10-30 esu). We observed that substituting the same TPE substituent in the β position demonstrated better NLO properties. Furthermore, as a proof-of-concept application, we investigated the optical limiting onset threshold of both the corroles, which exhibited superior performance compared to previously reported organic materials, highlighting its application in various photonic devices.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e70291"},"PeriodicalIF":3.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Naphthalene Derived Terpyridine Attached Copper (II) Complexes: Effect of Planarity and Steric Hinderance on DNA Interaction. 萘衍生的三联吡啶铜配合物：平面度和空间位阻对DNA相互作用的影响。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.202500855

Shobhit Mathur, Manoj Kumar Kumawat, Nafeesa Shahnaz, Snehashish Patra, Roy Anindya, Somnath Maji

{"title":"Naphthalene Derived Terpyridine Attached Copper (II) Complexes: Effect of Planarity and Steric Hinderance on DNA Interaction.","authors":"Shobhit Mathur, Manoj Kumar Kumawat, Nafeesa Shahnaz, Snehashish Patra, Roy Anindya, Somnath Maji","doi":"10.1002/asia.202500855","DOIUrl":"https://doi.org/10.1002/asia.202500855","url":null,"abstract":"The heteroleptic copper(II) complexes with mixed ligand systems, [Cu(L)(Bpy)](ClO4)2; 1, [Cu(L)(dmBpy)](ClO4)2; 2, [Cu(L)(Phen)](ClO4)2; 3, and [Cu(L)(dmPhen)](ClO4)2; 4 (where L = 4/-(naphthalen-1-yl)-2,2/:6/,2//-terpyridine), Bpy = 2,2/-bipyridine, dmBpy = 6,6/-dimethyl-2,2/-bipyridine, Phen = 1,10-phenanthroline and dmPhen = 2,9-dimethyl-1,10-phenanthroline) were synthesised and characterised methodically via different analytical and spectroscopic techniques. The interactions of all complexes with double-stranded salmon sperm DNA (ss-DNA) were monitored by UV-vis spectroscopy, fluorescence spectroscopy, circular dichroism (CD) and in silico molecular docking. The binding constant (Kb) as well as Stern-Volmer constant (KSV) values of all complexes was in the order of 104 M-1. These studies suggested that 3 is showing the highest affinity towards DNA amongst the four complexes. The in vitro DNA cleavage activity was also performed using supercoiled circular (SC) plasmid DNA. Further, the cytotoxicity and evaluation of ROS generation of all complexes were analysed using MCF7 and MDA-MB-231 cancer cell lines. The IC50 values for 3 against both cancer cell lines were lowest amongst the four complexes which is in accordance with the other experimental findings. The cytotoxicity experiment was also repeated with non-cancer human cell line HEK293. Our study lays the foundation for the design of bio-inspired mixed-metal complexes, which exhibit potential for further molecular and mechanistic investigations aimed at developing cost-effective, non-platinum-based metallodrugs.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00855"},"PeriodicalIF":3.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190382","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Nickel-Catalyzed Efficient, Regioselective One-Pot Synthesis of 1-Methyleneindenes via Tandem C-C Bond Formation: Computational Mechanistic Insights and Docking Studies. 通过串联C-C键形成镍催化高效，区域选择性的一锅合成1-亚甲基烯：计算机制的见解和对接研究。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.70329

Sk Shamim Ahamed, Rahul Paul, Tathagata Chakraborty, Rabindranath Lo, Debashree Manna, Tapas Ghosh

引用次数: 0

Cobalt-Catalyzed Decarbonylation of Aromatic Acylsilanes via the Cleavage of Carbon-Silicon Bonds. 钴催化芳香酰基硅烷的碳硅键裂解脱羰反应。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.202500875

Akihisa Matsuura, Ryoichi Tabata, Mamoru Tobisu

引用次数: 0

Structure-Property Relationship in Lightly and Heavily Gas-Phase N-Doped TiO₂ Nanoparticles for Solar-Driven Photocatalysis. 轻、重气相n掺杂TiO2纳米粒子的结构-性能关系

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-29 DOI: 10.1002/asia.70347

Mithun Prakash Ravikumar, Murali Adhigan, Govindaraju, Samuel Lalthazuala Rokhum, Sakar Mohan

{"title":"Structure-Property Relationship in Lightly and Heavily Gas-Phase N-Doped TiO2 Nanoparticles for Solar-Driven Photocatalysis.","authors":"Mithun Prakash Ravikumar, Murali Adhigan, Govindaraju, Samuel Lalthazuala Rokhum, Sakar Mohan","doi":"10.1002/asia.70347","DOIUrl":"https://doi.org/10.1002/asia.70347","url":null,"abstract":"Lightly and heavily nitrogen (N)-doped TiO2 systems (LD-TO and HD-TO) were synthesized via ammonia (NH3) gas-assisted annealing at 450 and 750 °C. XRD patterns showed low- and high-angle shifts for LD-TO and HD-TO, indicating lattice expansion (LD-TO) and contraction in HD-TO, with a Ti-oxynitride (TiON) peak in HD-TO indicating secondary phase segregation. FESEM analysis shows spherical particles (∼30 nm for TO) growing to ∼40-50 nm with a layered structure in doped samples. BET surface areas were 37.8, 41.8, and 27.1 m2/g for TO, LD-TO, and HD-TO, respectively. XPS confirmed Ti4+, O2-, and N doping of ∼5.7% (LD-TO) and 10.4% (HD-TO). Optical analysis showed reduced band gaps (3.12 eV for LD-TO, 3.02 eV for HD-TO versus 3.21 eV for TO) and improved light absorption. Urbach energies (0.603 meV for LD-TO; 0.926 meV for HD-TO) reflected moderate defect density in LD-TO. Electrochemical measurements indicated enhanced charge transfer, with LD-TO outperforming HD-TO in photocurrent response. LD-TO degraded ∼98% rhodamine B in 150 min and produced H2 at 935.2 µmol g-1 h-1 under sunlight, compared to 86% degradation and 765.4 µmol g-1 h-1 for HD-TO. These results highlight that optimal N doping enhances TiO2's electronic, structural, and photocatalytic properties, while excessive doping leads to secondary phase formation and reduced performance.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e70347"},"PeriodicalIF":3.3,"publicationDate":"2025-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145190547","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Heavier Analogues of Vinylidene: Recent Advances in Syntheses and Reactivities. 偏乙烯的重类似物：合成和反应的最新进展。

IF 3.3 3区化学

Chemistry - An Asian Journal Pub Date : 2025-09-26 DOI: 10.1002/asia.202500619

Urminder Kaur, Priyabrata Ghana

引用次数: 0