Chemphyschem最新文献_第3页

Cover Feature: Interplay between Spinmerism and Spin-Orbit Coupling for a d2 Metal Ion in an Open-Shell Ligand Field (ChemPhysChem 6/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-17 DOI: 10.1002/cphc.202580603

Pablo Roseiro, Ashini Shah, Saad Yalouz, Vincent Robert

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Front Cover: Linear and Two-Dimensional Infrared Spectroscopy of the Multifunctional Vibrational Probe, 3-(4-Azidophenyl) Propiolonitrile. Deperturbing a Fermi Triad by Isotopic Substitution (ChemPhysChem 6/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-17 DOI: 10.1002/cphc.202580601

Claudia Gräve, Dr. Jörg Lindner, Stefan Flesch, Dr. Luis I. Domenianni, Prof. Dr. Peter Vöhringer

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Cover Feature: Unveiling the Reaction Mechanism of Diels-Alder Cycloadditions between 2,5-Dimethylfuran and Ethylene Derivatives Using Topological Tools (ChemPhysChem 6/2025)

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-17 DOI: 10.1002/cphc.202580602

Mohamed Chellegui, Abel Idrice Adjieufack, Mahmoud Trabelsi, Vincent Liégeois, Benoît Champagne

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Revisiting Reaction Mechanism of Regioselective Disulfide-catalyzed Photocatalytic Aerobic Oxidative Cleavage of 1-Arylbutadienes: A Computational Study.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-16 DOI: 10.1002/cphc.202401004

Meryem Fistikçi Eşsiz, Ferruh Lafzi, Selçuk Eşsiz

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Adsorption of CO on α-Al2O3(0001): A combined experimental and computational study.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-13 DOI: 10.1002/cphc.202401134

Siddhi Gojare, Shuang Chen, Jiachen Chen, Zairan Yu, Juana Vazquez Quesada, Philipp Pleßow, Karin Fink, Yuemin Wang

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Photoinduced Dynamics of [N(C₃H₇)₄]₂[Cu₄Br₆] Thin Films with Dual Self-Trapped Exciton Emission and Negative Thermal Quenching.

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-12 DOI: 10.1002/cphc.202401143

Domenic Gust, Alexander Merker, Konstantin Moritz Knötig, Kawon Oum, Thomas Lenzer

{"title":"Photoinduced Dynamics of [N(C3H7)4]2[Cu4Br6] Thin Films with Dual Self-Trapped Exciton Emission and Negative Thermal Quenching.","authors":"Domenic Gust, Alexander Merker, Konstantin Moritz Knötig, Kawon Oum, Thomas Lenzer","doi":"10.1002/cphc.202401143","DOIUrl":"10.1002/cphc.202401143","url":null,"abstract":"Organic-inorganic halocuprates(I) form a promising class of light-emitting materials with high photoluminescence (PL) quantum yield. However, the understanding of their emission properties and the PL mechanism is still limited. Here, we investigate thin films of bis(tetrapropylammonium) hexa-μ-bromo-tetrahedro-tetracuprate(I), [N(C3H7)4]2[Cu4Br6], which has a zero-dimensional (0D) molecular salt structure containing [Cu4Br6]2- ions. The compound shows a bright orange PL, consisting of two bands, with a quantum yield of about 95 % at room temperature. An analysis of the temperature-dependent width of the two emission bands provides large Huang-Rhys factors of 81 and 33, which are assigned to two self-trapped exciton states (denoted as STE1 and STE2) with different excited-state structures of the anion. For both STE bands, a decrease of the lifetime from 82 to 32 μs over the temperature range 80-323 K is accompanied by an increase of the PL band integral, indicating an unusual negative thermal quenching process. The microsecond lifetimes are consistent with a phosphorescence process. Broadband transient absorption experiments from the femto- to the microsecond regime provide a time constant for S1→T1 intersystem crossing (ISC) step of 490 ps and time scales for the cooling processes in S1 and T1.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202401143"},"PeriodicalIF":2.3,"publicationDate":"2025-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143613741","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}

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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

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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}

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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}

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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

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