Chemistry methods : new approaches to solving problems in chemistry最新文献_第8页

Optimised Synthesis of Rhombic dodecahedral Cu2O Nanoparticles: A Pathway to Superior Morphological Control 菱形十二面体 Cu2O 纳米粒子的优化合成：实现卓越形态控制的途径

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-21 DOI: 10.1002/cmtd.202400050

Lorenzo Sarasino, Teruhisa Ohno, Maria Cristina Paganini

{"title":"Optimised Synthesis of Rhombic dodecahedral Cu2O Nanoparticles: A Pathway to Superior Morphological Control","authors":"Lorenzo Sarasino, Teruhisa Ohno, Maria Cristina Paganini","doi":"10.1002/cmtd.202400050","DOIUrl":"10.1002/cmtd.202400050","url":null,"abstract":"Cuprous oxide (Cu2O) nanoparticles hold significant promise for photocatalytic applications due to their narrow bandgap and high surface reactivity. This study focuses on the synthesis of rhombic dodecahedral Cu2O (RD-Cu2O) nanoparticles, totally enclosed by {110} facets, known to exhibit superior photocatalytic performance over the other low-index crystallographic facets. The precise control over the synthesis conditions can significantly enhance the exposure of this highly active face and therefore improve the catalytic performance of Cu2O nanoparticles, making them superior for applications in pollutant degradation, organic reactions, and artificial photosynthesis. We systematically optimised the synthesis parameters, including reactants concentration, pH and other reaction conditions, to achieve a significant scale up of well-defined RD- Cu2O nanoparticles production, strictly necessary for the use of this photocatalyst on a larger scale. The optimised and scaled up synthesis require 2.0 mmol of CuCl2, 6.0 mmol of Sodium dodecyl sulphate (SDS), 9.6 mmol of NH2OH ⋅ HCl and 7.0 mmol of NaOH added in this order to 400 ml of water at 25 °C. The optimised nanoparticles demonstrated a narrow size distribution and a high degree of crystallographic control. Characterisation techniques such as FESEM, XRD, EPR, UV-Vis spectroscopy, and XPS confirmed the improved morphological and structural properties of the synthesised RD-Cu2O nanoparticles.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 4","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400050","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143793808","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

35Cl NMR of Metal-Organic Frameworks: What Can We Learn? 金属-有机骨架的35Cl核磁共振：我们能学到什么？

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-20 DOI: 10.1002/cmtd.202400078

Wanli Zhang, Dr. Bryan E. G. Lucier, Dr. Mathew J. Willans, Prof. Dr. Yining Huang

{"title":"35Cl NMR of Metal-Organic Frameworks: What Can We Learn?","authors":"Wanli Zhang, Dr. Bryan E. G. Lucier, Dr. Mathew J. Willans, Prof. Dr. Yining Huang","doi":"10.1002/cmtd.202400078","DOIUrl":"10.1002/cmtd.202400078","url":null,"abstract":"Metal-organic frameworks (MOFs) are a diverse class of hybrid organic-inorganic materials with a wide range of applications. Chlorine often plays a crucial role in MOF structures; the local environment about Cl significantly affects material properties and applications. It is shown that direct characterization of Cl local environments within MOFs using 35Cl wideline solid-state NMR (SSNMR) provides unique insights into the local electronic and chemical structure, including the Cl bonding mode. 35Cl SSNMR provides clear information regarding hydrogen bonding within MOFs and also yields direct evidence of phase transitions. There is a strong correlation linking 35Cl quadrupolar interaction parameters to local bond lengths and angles. It is also shown that 35Cl SSNMR of MOFs can be effective when paramagnetic centers are directly bound to Cl, greatly expanding the applicability of this approach. Density functional theory calculations of quadrupolar interaction parameters are in good agreement with experimental values, particularly when dispersion corrections are used for geometry optimization. This work highlights the broad potential of 35Cl SSNMR for investigating MOFs and invites further applications in the field.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 7","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400078","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Selecting the Optimal DFT Functionals for Reproducing the UV-Vis Properties of Transition-Metal Photocatalysts 选择最佳DFT官能团再现过渡金属光催化剂的UV-Vis性能

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-20 DOI: 10.1002/cmtd.202400071

Péter Pál Fehér, András Stirling

{"title":"Selecting the Optimal DFT Functionals for Reproducing the UV-Vis Properties of Transition-Metal Photocatalysts","authors":"Péter Pál Fehér, András Stirling","doi":"10.1002/cmtd.202400071","DOIUrl":"10.1002/cmtd.202400071","url":null,"abstract":"We have applied our practice-oriented TDDFT benchmark strategy to assess the performance of pure, hybrid, range-separated hybrid and double-hybrid functionals for reproducing the electronic spectra of a set of 137 transition-metal complexes. Our results enable simple pre-screening of new transition-metal based photocatalysts. The reference data is based on recently published measurements, from which we have established a new database. The database is named TMPHOTCAT-137 to reflect the number of complexes (with Cu, Ru, Ir, Fe, Au, Mo and W centres) included and the fact that all of them are either proven or potential photocatalysts. We have found that the M06 functional is the best performer both in terms of practical accuracy and consistency for all metals except Fe. While B3LYP is similarly accurate for Ru and Ir complexes, for the rest of the metals significant wavelength scaling is necessary. Compared to our previous benchmark for organic photocatalysts, double-hybrid functionals exhibit considerably poorer results while the range separated hybrids CAM−B3LYP and ωB97X−D offer the most consistent performance for both datasets. Among the metals, iron proved to be most difficult for TDDFT: even M06 predicts singlet-singlet absorption spectra and quintet ground states erroneously, especially for weak ligand fields (i. e., only Fe−N bonds). The functionals that do not exhibit this behaviour are the pure (GGA, meta-GGA) functionals, but the role of HF exchange in the spectral prediction is equivocal; while functionals with high amounts of HF exchange perform insufficiently, smaller amount of exact exchange yields overall better performance (M06, B3LYP). We have also shown that inclusion of spin-orbit coupling for the heavier metals does not improve the results. The updated spectrum optimizer code, the TMPHOTCAT-137 database and the Jupyter Notebook used for analysis are available at github.com/PeterF1234/spectrum_optimizer.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 7","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400071","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144615466","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

All-in-One Portable Electrochemical Strips for Drug Release, Delivery and Monitoring 用于药物释放、传递和监测的便携式电化学试纸条

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-17 DOI: 10.1002/cmtd.202400079

Sima Singh, Mohga Khater, Ada Raucci, Ovidio Catanzano, Fabiana Quaglia, Stefano Cinti

引用次数: 0

Probing Activation and Deactivation Mechanisms in Electrochemical CO2 Reduction Reaction and Water Splitting through In-Situ/Operando Analysis 利用原位/Operando分析探讨电化学CO2还原反应和水裂解的活化和失活机理

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-17 DOI: 10.1002/cmtd.202400066

Woo Seok Cheon, Jaehyun Kim, Ho Won Jang

{"title":"Probing Activation and Deactivation Mechanisms in Electrochemical CO2 Reduction Reaction and Water Splitting through In-Situ/Operando Analysis","authors":"Woo Seok Cheon, Jaehyun Kim, Ho Won Jang","doi":"10.1002/cmtd.202400066","DOIUrl":"10.1002/cmtd.202400066","url":null,"abstract":"The transition to a carbon-neutral society demands the development of efficient and durable electrocatalysts to drive electrochemical water splitting and CO2 reduction reactions (CO2RR). To fabricate high-performing electrocatalysts, it is essential to unveil catalyst materials’ activation and deactivation mechanisms under actual reaction conditions, a challenge that ex-situ/post-mortem characterization cannot fulfill. In-situ transmission electron microscopy, X-ray spectroscopy, and Raman spectroscopy, along with various other analytical techniques, are essential methods for revealing the structural and chemical properties of electrochemical catalyst materials in both bulk and surface. In-situ/operando characterization offers unprecedented insights into the structural and electronic changes on catalyst surfaces, revealing critical aspects of catalytic activity, selectivity and stability during operation. These methods are useful in identifying active sites, understanding morphology and phase transitions, and uncovering the underlying mechanisms driving catalytic processes. This perspective explores recent works on the application of in-situ/operando spectroscopic and microscopic techniques to electrochemical CO2RR and water splitting. By organizing recent findings, we highlight the irreplaceable role of in-situ/operando analysis in refining catalyst design for enhanced performance and robustness. Furthermore, we discuss future directions for integrating these characterization methods into catalyst development workflows, offering a roadmap toward developing electrocatalyst materials for green hydrogen production and CO2 reduction.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 6","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400066","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144214114","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Small Molecule X-ray Crystal Structures at a Crossroads 十字路口的小分子x射线晶体结构

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-10 DOI: 10.1002/cmtd.202400052

Nathan D. D. Hill, Prof. Dr. René T. Boeré

引用次数: 0

Cover Picture: Quantifying the Site Heterogeneities of Non-Uniform Catalysts Using QuantEXAFS (Chem. Methods 1/2025) 封面图：使用QuantEXAFS定量非均匀催化剂的位点异质性（化学）。方法1/2025)

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-10 DOI: 10.1002/cmtd.202580101

Rachita Rana, Jiyun Hong, Adam S. Hoffman, Baraa Werghi, Simon R. Bare, Ambarish R. Kulkarni

引用次数: 0

Albumin Folding Changes Affect the Microfluidic Interfacial Broadening Revealed by Surface Plasmon Resonance 白蛋白折叠变化影响表面等离子体共振显示的微流体界面展宽

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-09 DOI: 10.1002/cmtd.202400034

Damiano Calcagno, Maria Luisa Perina, Alessia Distefano, Mariacristina Parravano, Antonino Licciardello, Nunzio Tuccitto, Giuseppe Grasso

{"title":"Albumin Folding Changes Affect the Microfluidic Interfacial Broadening Revealed by Surface Plasmon Resonance","authors":"Damiano Calcagno, Maria Luisa Perina, Alessia Distefano, Mariacristina Parravano, Antonino Licciardello, Nunzio Tuccitto, Giuseppe Grasso","doi":"10.1002/cmtd.202400034","DOIUrl":"10.1002/cmtd.202400034","url":null,"abstract":"Understanding the conformation and diffusion behavior of proteins in biological fluids is crucial for advancements in conformational disease research. While several experimental techniques are available for probing protein conformations, they often come with limitations, such as the need for fluorophores or specific experimental conditions. Albumin, one of the most abundant proteins in the blood and used as a tear supplement in treating ocular surface disorders, plays a vital role as a transport protein, binding various ligands and facilitating their transport. However, the direct relationship between albumin conformation and diffusion coefficient (D) in water solutions remains unexplored. In this study, we describe a novel Surface Plasmon Resonance technique coupled with Stochastic Gillespie′s algorithm simulations to correlate albumin D values with its conformational states directly. Our findings demonstrate the feasibility of monitoring albumin conformational changes under different environmental conditions, as well as its degradation kinetics by trypsin, by analyzing its diffusion characteristics, presenting a promising avenue for advancing our understanding of conformational diseases.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"5 3","pages":""},"PeriodicalIF":3.6,"publicationDate":"2025-01-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400034","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143581842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Raman Study of Intermediates Formed During the Electrochemical N-Nitrosation of Secondary Amines 仲胺电化学n -亚硝化过程中中间体的拉曼研究

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2025-01-05 DOI: 10.1002/cmtd.202400067

Scott Richardson, Dr. Rasool Babaahmadi, Dr. Lee E. Edwards, Rojan Ali, Prof. Dr. Rebecca L. Melen, Prof. Debdulal Roy, Prof. Dr. Thomas Wirth

引用次数: 0

Automated One-Pot Library Synthesis with Aldehydes as Radical Precursors 以醛为前体的自动化一锅文库合成

IF 3.6

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-12-20 DOI: 10.1002/cmtd.202400029

Adrián Luguera Ruiz, Brenda Pijper, Maria Lourdes Linares, Santiago Cañellas, Stefano Protti, Maurizio Fagnoni, Jesús Alcázar

引用次数: 0