Chemphyschem最新文献_第3页

Modification of Graphene Oxide Aerogel Monolith by Gamma Irradiation.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-12 DOI: 10.1002/cphc.202401122

Y M Shulga, S A Baskakov, E N Kabachkov, M V Zhidkov, N N Dremova, A V Alperovich, P P Kushch, G A Kichigina, D P Kiryukhin, Yu V Baskakova, S S Krasnikova, N Y Shulga, K G Belay, G L Gutsev

引用次数: 0

Exploring Novel Interfacial Charge Transfer Complexes Between TiO₂ and Flavonoids: Theoretical Study.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-10 DOI: 10.1002/cphc.202500058

Dušan N Sredojević, Miriama Malček Šimunková, Đorđe Trpkov, Miljana Dukić, Vesna Lazić, Michal Malček

{"title":"Exploring Novel Interfacial Charge Transfer Complexes Between TiO2 and Flavonoids: Theoretical Study.","authors":"Dušan N Sredojević, Miriama Malček Šimunková, Đorđe Trpkov, Miljana Dukić, Vesna Lazić, Michal Malček","doi":"10.1002/cphc.202500058","DOIUrl":"10.1002/cphc.202500058","url":null,"abstract":"The formation of interfacial charge transfer (ICT) complexes with suitable ligands is an effective method to improve the spectral properties of materials based on titanium dioxide (TiO2). In the presented work, six structurally different flavonoids are studied as potential ligands for synthesizing novel TiO2-based ICT complexes using density functional theory (DFT). The formation of stable bidentate Ti-O coordination between the TiO2 surface and studied flavonoids is confirmed by Bader's quantum theory of atoms in molecules (QTAIM) analysis. The calculated band gaps of the studied ICT complexes are within the range of 1.95-2.15 eV, which is significantly lower than the one of pristine TiO2 (3.20 eV) and it corresponds to the absorption in the visible spectral region. The lowest band gaps were found for the ICT complexes with flavonoids containing the OH group at position 3 of the C ring (myricetin, quercetin). The thermochemistry calculations revealed that the formed ICT complexes possess increased radical scavenging potential when compared to their parent flavonoids, which are well-known as naturally occurring antioxidants.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500058"},"PeriodicalIF":2.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143584931","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

Studies of Catalytic Activity of New Nickel(II) Compounds Containing Pyridine Carboxylic Acids Ligands in Oligomerization Processes of Selected Olefins and Cyclohexyl Isocyanide.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-05 DOI: 10.1002/cphc.202401142

Marta Pawlak, Joanna Drzeżdżon, Katarzyna N Jarzembska, Radosław Kamiński, Kacper Pobłocki, Janusz Datta, Dagmara Jacewicz

{"title":"Studies of Catalytic Activity of New Nickel(II) Compounds Containing Pyridine Carboxylic Acids Ligands in Oligomerization Processes of Selected Olefins and Cyclohexyl Isocyanide.","authors":"Marta Pawlak, Joanna Drzeżdżon, Katarzyna N Jarzembska, Radosław Kamiński, Kacper Pobłocki, Janusz Datta, Dagmara Jacewicz","doi":"10.1002/cphc.202401142","DOIUrl":"https://doi.org/10.1002/cphc.202401142","url":null,"abstract":"Catalysts based on nickel(II) ions, due to their high reactivity and easiness of ligand modification, are among the most widely used catalytic systems in the world, with applications in a variety of catalytic processes. Here we present research that led to the synthesis of new nickel(II) complex compounds containing nicotinic and isonicotinic acid ligands. Their catalytic properties have been studied in oligomerization processes of olefins and isocyanides and the obtained oligomers were subjected to qualitative and quantitative analysis to determine their physicochemical properties. The catalytic activity values achieved in the oligomerization of olefins, only in a few cases reached above 100 g·mmol-1·h-1·bar-1. However, the newly obtained catalytic systems showed very high (99%) and moderate (36%) efficiency in the oligomerization of cyclohexyl isocyanide. The conducted studies provide knowledge about the influence of modification of the main ligand and reaction conditions on the values of catalytic activity, process yields, as well as physicochemical properties of the obtained oligomers. Furthermore, it was possible to determine which of the processes carried out using the newly synthesized catalytic systems achieve better results and in which process they should be further used and developed.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401142"},"PeriodicalIF":2.3,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143556014","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

Molecular Insights into Alkali Metal Interaction with Redox Active Covalent Organic Framework as Cathode in Batteries.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-05 DOI: 10.1002/cphc.202400998

Rashi Jain, Sudhir Kumar Sahoo

引用次数: 0

Cover Feature: The Competition Between Cation-Anion and Cation-Triglyme Interaction in Solvate Ionic Liquids Probed by Far Infrared Spectroscopy and Molecular Dynamics Simulations (ChemPhysChem 5/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202580502

Jule Kristin Philipp, Koichi Fumino, Andreas Appelhagen, Dietmar Paschek, Ralf Ludwig

引用次数: 0

BiFeO₃ as a Next-Generation Photocatalyst: Bridging Material Design with Environmental Remediation.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202401092

Devender Jalandhara, Sanjeev Kumar, Sandeep Kumar, Rekha M M, S V Sharma, Sandeep Kaushal

{"title":"BiFeO₃ as a Next-Generation Photocatalyst: Bridging Material Design with Environmental Remediation.","authors":"Devender Jalandhara, Sanjeev Kumar, Sandeep Kumar, Rekha M M, S V Sharma, Sandeep Kaushal","doi":"10.1002/cphc.202401092","DOIUrl":"https://doi.org/10.1002/cphc.202401092","url":null,"abstract":"Bismuth ferrite (BiFeO₃) is a multiferroic perovskite material with a narrow band gap (~2.1 eV), demonstrating significant potential as a photocatalyst for environmental remediation and sustainable energy applications. Its photocatalytic capabilities include dye degradation, air purification, wastewater treatment, and hydrogen generation, all driven by its ability to harness visible light. This review critically examines the factors influencing the photocatalytic performance of BiFeO₃ (BFO) and its doped derivatives. Advances in synthesis techniques, such as sol-gel, hydrothermal, and combustion methods, are discussed concerning particle size, crystallinity, and surface modifications. Key strategies, including rare earth element doping, heterostructure formation, and co-catalyst integration, are explored for their role in enhancing charge separation and light absorption, achieving efficiency improvements of over 90 % in some cases. The mechanistic pathways of photocatalysis, with a focus on electron-hole dynamics and radical generation, are analyzed to provide deeper insights into material performance. Despite its potential, challenges such as limited stability and rapid recombination rates persist. This review identifies critical research gaps and proposes directions for optimizing BFO's design and scalability, reinforcing its relevance as a next-generation photocatalyst for addressing global environmental and energy challenges.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401092"},"PeriodicalIF":2.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143556011","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

Cover Feature: Novel Class of Ambipolar Columnar Liquid Crystals Based on Cyclic Dipeptide and Isatin Hybrids (ChemPhysChem 5/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202580503

Rahul Ahmed, Paresh Kumar Behera, Anjana K N, Anitha B, Alakananda Patra, Sandeep Kumar, Manoj AG Namboothiry, Ammathnadu Sudhakar Achalkumar

引用次数: 0

Evaluating Aromaticity in Ag6Ru and Ag10Ru as Electron Precise Superatom Clusters.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202401118

Mesías Orozco Ic, Peter L Rodríguez-Kessler, Alvaro Muñoz-Castro

引用次数: 0

Front Cover: Influence of Photoemission Geometry on Timing and Efficiency in 4D Ultrafast Electron Microscopy (ChemPhysChem 5/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202580501

Simon A. Willis, David J. Flannigan

引用次数: 0

Charge-transfer Adducts vs Iodine(I) Complexes: Dual Role of Halogen Bonding in Reactions of Diiodine with N-donor Bases.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-04 DOI: 10.1002/cphc.202500076

Amanda Burnell, Maison Hardin, Matthias Zeller, Sergiy V Rosokha

{"title":"Charge-transfer Adducts vs Iodine(I) Complexes: Dual Role of Halogen Bonding in Reactions of Diiodine with N-donor Bases.","authors":"Amanda Burnell, Maison Hardin, Matthias Zeller, Sergiy V Rosokha","doi":"10.1002/cphc.202500076","DOIUrl":"10.1002/cphc.202500076","url":null,"abstract":"The interaction of diiodine with quinuclidine (QN) and 4-dimethylaminopyridine (DMAP) in solutions with 1 : 1 molar ratio of reactants at room temperature produced (in essentially quantitative yields) pure charge-transfer QN⋅I2 adducts and iodine(I) salt [DMAP-I-DMAP]I3, respectively. In comparison, the quantitative formation of pure iodine (I) salt [QN-I-QN]I5 was observed for the room-temperature reactions of QN with a 50 % excess of I2, and the charge-transfer adducts of I2 with DMAP (and other pyridines) were formed when reactions were carried out at low temperatures. Computational analysis related the switch from the formation of charge-transfer adducts to iodine(I) complexes in these systems to the strength of the halogen bonding of diiodine to the N-donor bases. It shows that while the halogen-bonded adducts represent critical intermediates in the formation of iodine(I) complexes, exceedingly strong halogen bonding between diiodine and the base prevents any subsequent transformations. In other words, while halogen bonding usually facilitates electron and halogen transfer, the halogen-bonded complexes may serve as \"black holes\" hindering any follow-up processes if this intermolecular interaction is too strong.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500076"},"PeriodicalIF":2.3,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143540293","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