Chemistry - An Asian Journal最新文献_第9页

Frozen Natural Orbitals-Based Coupled-Cluster Singles, Doubles, and (full) Triples - A Computational Study. 基于冷冻自然轨道的耦合簇单、双和（全）三重-计算研究。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-06 DOI: 10.1002/asia.202500472

Manisha, Prashant Uday Manohar

{"title":"Frozen Natural Orbitals-Based Coupled-Cluster Singles, Doubles, and (full) Triples - A Computational Study.","authors":"Manisha, Prashant Uday Manohar","doi":"10.1002/asia.202500472","DOIUrl":"https://doi.org/10.1002/asia.202500472","url":null,"abstract":"Frozen (F) natural orbitals (NO) approach in coupled cluster (CC) singles and doubles (SD) and equation-of-motion (EOM) CCSD methods is well-known for provide cost-effective yet accurate alternative for energy computation. In this article, we extend the FNO approach to CCSDT (CC with singles, doubles, and triples) implemented within Q-CHEM. This can be employed within both the (conventional) double precision (DP) as well as the single precision (SP) algorithms. Errors due to employing SP algorithm instead of DP are insignificant and therefore are not discussed. However, for computational timings, we present the performance of FNO-CCSDT versus conventional CCSDT methods with both SP and DP algorithms using water molecule as a test system. FNO-CCSDT results at different thresholds can be extrapolated to give the XFNO-CCSDT approach, which provides an enhanced accuracy. To illustrate this, we present total energies of a few molecules, adiabatic triplet-singlet gaps of a few chromophores and bond-stretching trends in total energies and vertical triplet-singlet gaps of hydrogen fluoride molecule. We also examine these methods for numerical estimation of spectroscopic parameters - force constants and vibrational frequencies of some diatomic molecules.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00472"},"PeriodicalIF":3.5,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232800","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

A Luminescence Resonance Energy Transfer (LRET)-Based Nanoprobe for Ascorbic Acid Detection in Living Cells and Real Samples. 基于发光共振能量转移（LRET）的纳米探针在活细胞和真实样品中检测抗坏血酸。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-06 DOI: 10.1002/asia.202500124

Siyu Pan, Yonggen Hong, Yuehan Jian, Pei Shen, Xuanyi Lu, Yuhan Chen, Ying Lin, Shuai Zha, Lijun Jiang, Xueyang Fang

{"title":"A Luminescence Resonance Energy Transfer (LRET)-Based Nanoprobe for Ascorbic Acid Detection in Living Cells and Real Samples.","authors":"Siyu Pan, Yonggen Hong, Yuehan Jian, Pei Shen, Xuanyi Lu, Yuhan Chen, Ying Lin, Shuai Zha, Lijun Jiang, Xueyang Fang","doi":"10.1002/asia.202500124","DOIUrl":"https://doi.org/10.1002/asia.202500124","url":null,"abstract":"Ascorbic acid (AA) is a ubiquitous and essential, water-soluble electron donor in living organisms which must be obtained from the diet. AA deficiency is closely associated with the pathogenesis and/or progression of various diseases, including diabetes and neurodegenerative disorders affecting hippocampal neurogenesis and cognitive function. Thus, it is beneficial to monitor AA in living cells and real samples. However, few probes have been developed for AA monitoring in both living cells and real samples. Here, we developed an LRET-based nanoprobe for AA detection, leveraging the near-infrared (NIR) excitation properties and spectral tunability of up-conversion nanoparticles (UCNPs). Upon exposure to AA, the MnO2 layer undergoes gradual decomposition, leading to a significant decrease in absorption. The detection limit was determined to be 0.097 µg/mL. As the MnO2 layer decomposes, the quenching effect on UCNPs is inhibited, leading to a 5.2-fold enhancement in up-conversion emission. The detection limit for this luminescence-based approach was determined to be 2.48 µg/mL. Moreover, UCNP@MnO2 exhibits low cytotoxicity and efficiently enters cells, making it suitable for application in both living cells and real samples. This research demonstrates the dual-sensing capabilities of UCNP@MnO2 to AA, and validates its application in both living cells and real samples.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00124"},"PeriodicalIF":3.5,"publicationDate":"2025-06-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144232798","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

Cycloparaphenylene-Helicene Conjugates with Donor-Acceptor Structure for Bioimaging. 环对苯乙烯-螺旋烯与供受体结构的偶联物用于生物成像。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500655

Chang Ge, Mingzhe Wang, Xiaoqi Tian, Lei Ye, Zhe Sun

引用次数: 0

Hydrothermally Synthesized ZnMn₂O₄@GO Cathode Enhances Zinc-Ion Kinetics and Cycling Stability for Aqueous Zinc-Ion Batteries. 水热合成ZnMn2O4@GO阴极提高锌离子动力学和循环稳定性的水锌离子电池。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500181

Yongquan Zhang, Shuo Fan, Tao Ding, Lin Bo, Jingrun Hu, Jingshun Wang, Changhai Zhang, Tiandong Zhang, Yue Zhang

{"title":"Hydrothermally Synthesized ZnMn2O4@GO Cathode Enhances Zinc-Ion Kinetics and Cycling Stability for Aqueous Zinc-Ion Batteries.","authors":"Yongquan Zhang, Shuo Fan, Tao Ding, Lin Bo, Jingrun Hu, Jingshun Wang, Changhai Zhang, Tiandong Zhang, Yue Zhang","doi":"10.1002/asia.202500181","DOIUrl":"https://doi.org/10.1002/asia.202500181","url":null,"abstract":"Spinel-type ZnMn2O4 has been identified as a cathode that demonstrates considerable potential material for zinc-ion batteries (ZIBs). In this study, the synthesis of ZnMn2O4@GO composite material was conducted using a hydrothermal method. The electrochemical performance of the composite material was found to be significantly enhanced, a phenomenon that was primarily ascribed to the substantial specific surface area and exceptional conductivity of graphene, which improved the diffusion kinetics of zinc ions at the electrode-electrolyte interface. At a current density of 50 mA g-1, the discharge capacity of the ZnMn2O4@GO composite electrode was 186.4 mAh g-1, much higher than that of ZnMn2O4 (133.3 mAh g-1). Moreover, after 1000 charge-discharge cycles at a current density of 1000 mA g-1, the discharge capacity of ZnMn2O4@GO composite electrode was 50% higher than that of ZnMn2O4.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00181"},"PeriodicalIF":3.5,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223827","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

Distal Heteroaryl Ipso-Migration of Unactivated Alkenes via Cobalt/Photoredox-Catalyzed Hydrogen/Deuterium Atom Transfer. 钴/光氧化还原催化氢/氘原子转移对非活化烯烃远端杂芳基ipso迁移的影响。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500448

Masaaki Yamashita, Akihiko Suzuki, Tatsuhiko Yoshino, Kosuke Higashida, Masahiro Kojima, Shigeki Matsunaga

引用次数: 0

Effects of Bases on the Mechanism of Ag(I)-Catalyzed Selectivity of CO₂ Incorporation into Conjugated Ynones: A Computational Study. 碱对Ag(I)催化CO2入共轭炔酮选择性机理的影响：计算研究。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202401903

Binfang Yuan, Junyi Ma, Guangzhao Wang, Xiaogang Guo, Huisheng Huang, Jinyang Chen, Bing Li, Rongxing He

{"title":"Effects of Bases on the Mechanism of Ag(I)-Catalyzed Selectivity of CO2 Incorporation into Conjugated Ynones: A Computational Study.","authors":"Binfang Yuan, Junyi Ma, Guangzhao Wang, Xiaogang Guo, Huisheng Huang, Jinyang Chen, Bing Li, Rongxing He","doi":"10.1002/asia.202401903","DOIUrl":"https://doi.org/10.1002/asia.202401903","url":null,"abstract":"The mechanisms of AgOAc-catalyzed CO2 incorporation into conjugated ynones are studied using density functional theory (DFT) calculations to explore the selectivity of reaction (5-exo-dig P1 versus 6-endo-dig P2) and to understand the effects of bases (MTBD versus TMG versus DMAP) on the reactions. The bases have the function of proton-shuttle, assisting the transfer of H1 (H2) from C4 (C4) to C1 (O1) by the four-step proton-transfer strategy. More importantly, the differences of base strength are revealed to be the primary factor that determines the catalytic activities of MTBD, TMG, and DMAP, and the order of catalytic activity is MTBD > TMG > DMAP, which does match with the increased trend of base strength MTBD > TMG > DMAP. Moreover, the selectivity of Ag(I)-catalyzed reaction is controlled via the intramolecular cyclization to selectively generate 5-exo-dig P1, which could be reasonably explained by the analysis of electronic interactions and bond lengths on the base of theoretical calculations. In a word, the studies provide indispensable understanding for the transition-metals catalyzed CO2 conversion with assistance of bases to synthesize various high-value chemicals.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e01903"},"PeriodicalIF":3.5,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223825","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

Examining the Role of Internal Electric Fields in Reducing Reaction Barriers in Cycloaddition Reactions of Oxygen-Bridged Al/P- and Si/P-Based Frustrated Lewis Pairs with Heterocumulenes. 内部电场在降低氧桥接Al/P-和Si/P-基受挫刘易斯对与杂烯环加成反应中的反应势垒中的作用。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500431

Zheng-Feng Zhang, Ming-Der Su

{"title":"Examining the Role of Internal Electric Fields in Reducing Reaction Barriers in Cycloaddition Reactions of Oxygen-Bridged Al/P- and Si/P-Based Frustrated Lewis Pairs with Heterocumulenes.","authors":"Zheng-Feng Zhang, Ming-Der Su","doi":"10.1002/asia.202500431","DOIUrl":"https://doi.org/10.1002/asia.202500431","url":null,"abstract":"In this investigation, computational methods were employed to study the transition-metal-free trapping reactions of small organic molecules using two distinct intramolecular frustrated Lewis pairs (FLPs) via cycloaddition mechanisms. The reactivity of oxygen-bridged geminal FLP-type molecules Al/P-Rea (1) and Si/P-Rea (2) with CS2, PhN═C═S, SO2, and PhN═S═O was evaluated. Experimental results reported by Mitzel and coworkers indicate that FLPs 1 and 2 alone exhibit limited ability to activate these four small molecules, being hindered by endergonic barriers, reaction thresholds, or potential structural degradation. Evidence from activation strain model (ASM) analysis suggests that the interaction of a larger FLP-type molecule with a chemical bond in a smaller organic molecule, or its binding to a single bond within a heterocumulene, induces enhanced motion within the smaller molecule (or heterocumulene). This increased motion leads to a significant rise in structural strain energy, which substantially affects the activation energy required for bonding. Alternatively, our ASM findings emphasize that when an FLP-type molecule binds simultaneously to both ends of a similar-sized organic molecule, the activation barrier is primarily governed by the strain energies of both reactants. Notably, this study further suggests that introducing cations (e.g., Li⁺) or anions (e.g., Cl⁻) into the reaction system of otherwise unreactive or weakly reactive FLP-type molecules induces an internal electric field that dramatically reduces the activation energy and enhances the exergonicity of the process, thereby facilitating the overall reaction. We hope that this study provides experimental synthetic chemists with novel insights and valuable guidance for future synthetic efforts.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00431"},"PeriodicalIF":3.5,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223826","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

New Exciplex-forming Cohost Systems Harnessing Acceptors With Phenanthrene and Phenanthroline Core for Near-Infrared OLEDs. 利用菲菲啉和菲菲罗啉为核心的受体形成近红外有机发光器件的新型协同宿主系统。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500357

Guan-Cheng Liu, Tzu-Hao Huang, Yi-Yun Chen, Yu-Cheng Kung, Yuan-Chih Lo, Wen-Yi Hung, Ken-Tsung Wong

{"title":"New Exciplex-forming Cohost Systems Harnessing Acceptors With Phenanthrene and Phenanthroline Core for Near-Infrared OLEDs.","authors":"Guan-Cheng Liu, Tzu-Hao Huang, Yi-Yun Chen, Yu-Cheng Kung, Yuan-Chih Lo, Wen-Yi Hung, Ken-Tsung Wong","doi":"10.1002/asia.202500357","DOIUrl":"https://doi.org/10.1002/asia.202500357","url":null,"abstract":"Two new acceptors, C-BPhCN and N-BPhCN, with 2,3-dicyanopyrazinophenanthrene and pyrazino[2,3-f][1,10]phenanthroline-2,3-dicarbonitrile core and ortho-linked biphenyl peripherals were synthesized and characterized. The exciplex formation of C-BPhCN and N-BPhCN as acceptor (A) and SBFC-G1 as donor (D) was examined. Through optimization, the device using a D:A (2:1) blend in emitting layer (EML) exhibited maximum external quantum efficiency (EQEmax) of 8.26% and 5.25% with electroluminescence peak (EL λmax) centered at 581 and 595 nm, respectively. A new D-A-D configured near-infrared (NIR) fluorescent emitter DMACBBT was introduced as a dopant in the exciplex-forming cohost system. By tuning the thickness of the electron transporting layer (ETL), the EQEmax of the device employing SBFC-G1:C-BPhCN (2:1): 9 wt % DMACBBT as the EML reached 1.03% with EL λmax at 808 nm. The counterpart device utilizing SBFC-G1:N-BPhCN (2:1): 9 wt % DMACBBT as the EML exhibited an EQEmax of 1.01% and EL λmax at 817 nm. The stability of the NIR OLED device was measured, yielding lifetimes (T60) of 182 and 126 h for SBFC-G1:C-BPhCN and SBFC-G1:N-BPhCN cohost-based devices, respectively. This work highlights the high efficiency of NIR OLEDs that can be practically realized by using the exciplex cohost systems with a tailor-made NIR fluorescent emitter.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00357"},"PeriodicalIF":3.5,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223828","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

Two Ln-MOFs Based on 4,4',4''-nitrilotrisbenzoic Acid as Multi-Response Luminescence Sensors With High Selectivity and Sensitivity Toward Fe³⁺ and Cr₂O₇ ². 基于4,4′，4”-硝基三苯甲酸的两种多响应发光传感器对Fe3+和cr2o2o2具有高选择性和灵敏度。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500418

Jing Wang, Danyang Qi, Caiyun Shao, Qian Guo, Lirong Yang

{"title":"Two Ln-MOFs Based on 4,4',4''-nitrilotrisbenzoic Acid as Multi-Response Luminescence Sensors With High Selectivity and Sensitivity Toward Fe3+ and Cr2O7 2.","authors":"Jing Wang, Danyang Qi, Caiyun Shao, Qian Guo, Lirong Yang","doi":"10.1002/asia.202500418","DOIUrl":"https://doi.org/10.1002/asia.202500418","url":null,"abstract":"Lanthanide metal-organic frameworks (Ln-MOFs) have been widely developed for sensing due to their inherent structural properties and unique lanthanide luminescence characteristics. Herein, a series of Ln-MOFs (Ln = Nd (1), Eu (2), Gd (3), Tb (4), Ho (5)) were successfully synthesized using the ligand 4,4',4''-nitrilotrisbenzoic acid (H3NTB) under hydrothermal conditions. The fluorescence experiments demonstrate that compounds 2 and 4 can specifically recognize Fe3+ and Cr2O7 2- ions in aqueous solutions through significant fluorescence quenching, respectively. This process not only exhibits high selectivity for the target ions but also shows a low detection limit, excellent anti-interference capability, and relatively fast response time (less than 45 s). The distinct emission changes of 2/4 enable multifunctional, rapid, convenient, and visible detection by the naked eye under 365 nm UV light. Finally, the potential sensing mechanisms were elucidated based on experimental evaluation in detail.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00418"},"PeriodicalIF":3.5,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223829","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

Development of NiCo₂O₄/rGO Nanocomposites for High Performance Supercapacitors. 高性能超级电容器用NiCo2O4/rGO纳米复合材料的研制。

IF 3.5 3区化学

Chemistry - An Asian Journal Pub Date : 2025-06-05 DOI: 10.1002/asia.202500388

Komal Ali Rao, Muhammad Ehsan Mazhar, Javed Ahmad, Muhammad Bilal, Saqlain Haider, Muhammad Imran Khan, Waseem Abbas, Naeem Akhtar, Muhammad Suleman Ahmad, Rafael Luque

{"title":"Development of NiCo2O4/rGO Nanocomposites for High Performance Supercapacitors.","authors":"Komal Ali Rao, Muhammad Ehsan Mazhar, Javed Ahmad, Muhammad Bilal, Saqlain Haider, Muhammad Imran Khan, Waseem Abbas, Naeem Akhtar, Muhammad Suleman Ahmad, Rafael Luque","doi":"10.1002/asia.202500388","DOIUrl":"https://doi.org/10.1002/asia.202500388","url":null,"abstract":"Transition metal oxide nanocomposites featuring diverse structures have garnered significant attention in the realm of supercapacitors. This interest is attributed to their cost-effectiveness, high surface area, rapid transport of ions and electrons, and the ability to deliver high specific capacitance. In this work, sea-urchin shaped NiCo2O4 reduced graphene oxide (NCO/rGO) nanocomposites were synthesized via facile hydrothermal route. NCO/rGO nanocomposite was subsequently loaded on nickel foam (NF) using the drop casting method to build NCO/rGO electrodes. The structural and morphological characteristics of our designed electrodes such as NCO and NCO/rGO electrodes were investigated by scanning electron microscope (SEM), energy dispersive spectroscopy (EDX), X-ray diffraction (XRD), and Fourier infrared transform spectroscopy (FTIR) while cyclic voltammetry (CV), galvanostatic charge-discharge (GCD), and electrochemical impedance spectroscopy (EIS) techniques were performed to address the electrochemical efficacy of our designed electrodes which reveal redox-mediated charge storage in NCO-rGO. As-prepared NCO/rGO electrode exhibited high specific capacitance of 875 F g-1 at current density of 1 A g-1 which demonstrates the potential of NCO/rGO as a suitable candidate in supercapacitor applications.","PeriodicalId":145,"journal":{"name":"Chemistry - An Asian Journal","volume":" ","pages":"e00388"},"PeriodicalIF":3.5,"publicationDate":"2025-06-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144223823","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