Chemistry methods : new approaches to solving problems in chemistry最新文献

Cover Picture: Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction (Chem. Methods 11/2024) 封面图片：通过视频记录硼酸根离子[CB11H12]-母体、其未十氟化形式[CHB11F11]-的盐类及其有用起始材料的放大合成（化学方法 11/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-11-11 DOI: 10.1002/cmtd.202481101

Jan Kulenkampff, Christian Armbruster, Johanna Drolshagen, Celine Regnat, Tina Wienold, Luisa Spari, Jana Fix, Tabea Sterbak, Dr. Harald Scherer, Prof. Dr. Ingo Krossing

{"title":"Cover Picture: Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction (Chem. Methods 11/2024)","authors":"Jan Kulenkampff, Christian Armbruster, Johanna Drolshagen, Celine Regnat, Tina Wienold, Luisa Spari, Jana Fix, Tabea Sterbak, Dr. Harald Scherer, Prof. Dr. Ingo Krossing","doi":"10.1002/cmtd.202481101","DOIUrl":"https://doi.org/10.1002/cmtd.202481101","url":null,"abstract":"The Front Cover shows the molecular structure of the undecafluorinated carbaborate anion [CHB11F11]−, as well as its precursor [CB11H12]− and the starting material [BH4]−. Detailed synthetic protocols for the synthesis of [CB11H12]− and [CHB11F11]− in large scales are provided by Ingo Krossing and co-workers in their Research Article. To facilitate the reproduction of the preparation of these compounds, the synthesis has been filmed and instructive videos are provided with the publication. Starting from the [CHB11F11]− anion, the authors tested its chemical properties and synthesized its trityl ([Ph3C]+) as well as its silver salt ([Ag(odfb)2]+) and used them for a representative hydrosilylation reaction, as well as the oxidation of ferrocene and the ‘magic blue’ amine N(4-C6H4Br)3. More information can be found in the Research Article by I. Krossing and co-workers (DOI: 10.1002/cmtd.202400011).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture>\u0000 </div>\u0000 </figure>\u0000 ","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 11","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-11-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202481101","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142665965","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

Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction 通过视频记录硼酸根离子[CB11H12]-母盐、其未十氟化形式[CHB11F11]-及其有用起始材料的放大合成过程

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-21 DOI: 10.1002/cmtd.202400011

Jan Kulenkampff, Christian Armbruster, Johanna Drolshagen, Celine Regnat, Tina Wienold, Luisa Spari, Jana Fix, Tabea Sterbak, Dr. Harald Scherer, Prof. Dr. Ingo Krossing

{"title":"Video Documented Upscaled Synthesis of Salts of the Parent Carbaborate Ion [CB11H12]−, its Undecafluorinated Form [CHB11F11]− and Useful Starting Materials for its Introduction","authors":"Jan Kulenkampff, Christian Armbruster, Johanna Drolshagen, Celine Regnat, Tina Wienold, Luisa Spari, Jana Fix, Tabea Sterbak, Dr. Harald Scherer, Prof. Dr. Ingo Krossing","doi":"10.1002/cmtd.202400011","DOIUrl":"https://doi.org/10.1002/cmtd.202400011","url":null,"abstract":"In this work, we present our improved protocols for the single batch syntheses of approximately 32 g of [NHMe3][CB11H12] and 10 g of Na[CHB11F11] as well as salt metathesis reactions, granting access to useful starting materials to introduce the [CHB11F11]− anion. This includes the trityl cation [Ph3C]+ and the bis-1,2-difluorobenzene-silver(I)-complex [Ag(odfb)2]+, as well as some applications of the shown compounds. The described methodology allows the synthesis of large amounts of both the [CB11H12]− and the [CHB11F11]− anion and therefore making them accessible for further reactions. To facilitate the reproducibility, we present video tutorials of the synthetic steps towards Na[CHB11F11].","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 11","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400011","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666104","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

FSscore: A Personalized Machine Learning-Based Synthetic Feasibility Score FSscore：基于机器学习的个性化合成可行性评分

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-18 DOI: 10.1002/cmtd.202400024

Rebecca M. Neeser, Prof. Bruno Correia, Prof. Philippe Schwaller

{"title":"FSscore: A Personalized Machine Learning-Based Synthetic Feasibility Score","authors":"Rebecca M. Neeser, Prof. Bruno Correia, Prof. Philippe Schwaller","doi":"10.1002/cmtd.202400024","DOIUrl":"https://doi.org/10.1002/cmtd.202400024","url":null,"abstract":"Determining whether a molecule can be synthesized is crucial in chemistry and drug discovery, as it guides experimental prioritization and molecule ranking in de novo design tasks. Existing scoring approaches to assess synthetic feasibility struggle to extrapolate to new chemical spaces or fail to discriminate based on subtle differences such as chirality. This work addresses these limitations by introducing the Focused Synthesizability score (FSscore), which uses machine learning to rank structures based on their relative ease of synthesis. First, a baseline trained on an extensive set of reactant-product pairs is established, which is then refined with expert human feedback tailored to specific chemical spaces. This targeted fine-tuning improves performance on these chemical scopes, enabling more accurate differentiation between molecules that are hard and easy to synthesize. The FSscore showcases how a human-in-the-loop framework can be utilized to optimize the assessment of synthetic feasibility for various chemical applications.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 11","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400024","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666060","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

High-Pressure Cell for In Situ Grazing Incidence XAS Characterization of Model Catalysts on Planar Supports 用于平面载体上模型催化剂原位放牧入射 XAS 表征的高压样品室

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-18 DOI: 10.1002/cmtd.202400014

Sumant Phadke, João Coroa, Imran Abbas, Dr. Jinlong Yin, Dr. Didier Grandjean, Prof. Dr. Ewald Janssens, Dr. Olga V. Safonova

{"title":"High-Pressure Cell for In Situ Grazing Incidence XAS Characterization of Model Catalysts on Planar Supports","authors":"Sumant Phadke, João Coroa, Imran Abbas, Dr. Jinlong Yin, Dr. Didier Grandjean, Prof. Dr. Ewald Janssens, Dr. Olga V. Safonova","doi":"10.1002/cmtd.202400014","DOIUrl":"https://doi.org/10.1002/cmtd.202400014","url":null,"abstract":"The growing interest in physically deposited model catalysts for uncovering complex structure-activity relationships is spurred by the possibility of depositing nanoparticles of precise atomic structure and composition using cluster-beam sources. However, the limitations accompanying these synthesis techniques, such as low deposition rates and flat sample geometry, present a challenge for in situ structural characterization using bulk-sensitive methods, such as X-ray absorption spectroscopy (XAS), especially at elevated pressures (1–100 bar). To overcome this challenge, we constructed an in situ XAS cell operating in a grazing incidence (GI) geometry. The GIXAS cell was used to investigate the structure of cluster-beam-generated Pd and Au0.3Ag0.7 nanoparticles under CO2-to-methanol hydrogenation conditions (230 °C, 20 bar, CO2:H2=1 : 3). These nanoparticles, with metal loading of 0.96–10 μg cm−2, demonstrated stability and resistance to sintering upon activation in H2 at 120 °C and catalytic conditions, revealed by in situ XAS. The promising results from our work will help bridge the gap in the investigation of model catalytic materials produced by gas-phase cluster deposition at industrially relevant pressures and temperatures, which is vital for a mechanistic understanding of catalytic processes.","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 11","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400014","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142666059","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

Cover Feature: (Chem. Methods 10/2024) 封面专题：（化学方法 10/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-10-07 DOI: 10.1002/cmtd.202481001

引用次数: 0

Cover Picture: (Chem. Methods 9/2024) 封面图片：（化学方法 9/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-09-12 DOI: 10.1002/cmtd.202480901

引用次数: 0

Rescaling NMR for a Larger Deployment in Drug Discovery: Hyperpolarization and Benchtop NMR as Potential Game-Changers 调整 NMR 的规模，以便在药物发现中进行更广泛的部署：超极化和台式 NMR 可能改变游戏规则

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-09-05 DOI: 10.1002/cmtd.202400009

Matthias Bütikofer, Gabriela R. Stadler, Dr. Felix Torres

引用次数: 0

Insights into CO2 Diffusion on Zeolite 13X via Frequency Response Technique 通过频率响应技术了解沸石 13X 上的二氧化碳扩散情况

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-08-15 DOI: 10.1002/cmtd.202400006

Rebecca Grün, Atheer Saad Hashim, Dr.-Ing. Constantino Grau Turuelo, Prof. Dr. Cornelia Breitkopf

引用次数: 0

Cover Picture: (Chem. Methods 7-8/2024) 封面图片：（化学方法 7-8/2024）

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-08-11 DOI: 10.1002/cmtd.202480701

引用次数: 0

Ultraselective, Ultrahigh Resolution 1D TOCSY 超选择性、超高分辨率 1D TOCSY

IF 6.1

Chemistry methods : new approaches to solving problems in chemistry Pub Date : 2024-08-07 DOI: 10.1002/cmtd.202400013

Dr. James R. D. Montgomery, Emma L. Gates, Dr. Marshall J. Smith, Dr. Daniel A. Taylor, Dr. Jonathan P. Bradley, Dr. Daniel B. G. Berry, Dr. Peter Kiraly, Prof. Mathias Nilsson, Prof. Gareth A. Morris, Dr. Ralph W. Adams, Dr. Laura Castañar

{"title":"Ultraselective, Ultrahigh Resolution 1D TOCSY","authors":"Dr. James R. D. Montgomery, Emma L. Gates, Dr. Marshall J. Smith, Dr. Daniel A. Taylor, Dr. Jonathan P. Bradley, Dr. Daniel B. G. Berry, Dr. Peter Kiraly, Prof. Mathias Nilsson, Prof. Gareth A. Morris, Dr. Ralph W. Adams, Dr. Laura Castañar","doi":"10.1002/cmtd.202400013","DOIUrl":"https://doi.org/10.1002/cmtd.202400013","url":null,"abstract":"Solution state 1H NMR spectroscopy provides valuable insights into molecular structure and conformation. However, when the spectrum exhibits severe signal overlap, it hampers the extraction of key structural information. Here, an ultraselective, ultrahigh resolution TOCSY method is introduced that greatly reduces spectral complexity, allowing the extraction of previously inaccessible spectral information. It combines the recently developed GEMSTONE excitation with homonuclear decoupling to provide highly simplified through-bond correlation 1D 1H NMR spectra, showing all signals within the selected spin system as singlets. The new method can greatly facilitate the analysis of mixtures, as shown here for a mixture of Cinchona alkaloids (popular catalysts in asymmetric synthesis) and a mixture of glucocorticoids (used for treating conditions such as asthma).","PeriodicalId":72562,"journal":{"name":"Chemistry methods : new approaches to solving problems in chemistry","volume":"4 9","pages":""},"PeriodicalIF":6.1,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1002/cmtd.202400013","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233117","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