Chemphyschem最新文献_第8页

Cover Feature: Interplay between Spinmerism and Spin-Orbit Coupling for a d2 Metal Ion in an Open-Shell Ligand Field (ChemPhysChem 6/2025) 封面专题：d2金属离子在开壳配体场中自旋和自旋轨道耦合的相互作用（chemphysichem 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

引用次数: 0

Theoretical Study on the Structure and Spectral Characteristics of Three Boron-Doped Fullerene C₂₇B Isomers and Their Newly Synthesized Uranium-Embedded Derivatives. 三种掺硼富勒烯C27B异构体及其新合成的铀包埋衍生物的结构和光谱特性的理论研究。

IF 2.3 3区化学

Chemphyschem Pub Date : 2025-03-17 DOI: 10.1002/cphc.202401125

Tao Gao, Ting Wang, Yuling Wang, Jiayuan Qi

引用次数: 0

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) 封面：3-（4-叠氮苯基）丙腈多功能振动探针的线性和二维红外光谱。用同位素取代消除费米三元组的扰动（chemphyscheme 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

引用次数: 0

Cover Feature: Unveiling the Reaction Mechanism of Diels-Alder Cycloadditions between 2,5-Dimethylfuran and Ethylene Derivatives Using Topological Tools (ChemPhysChem 6/2025) 封面专题：利用拓扑工具揭示2,5-二甲基呋喃与乙烯衍生物之间Diels-Alder环加成的反应机理（chemphyscheme 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

引用次数: 0

Revisiting Reaction Mechanism of Regioselective Disulfide-Catalyzed Photocatalytic Aerobic Oxidative Cleavage of 1-Arylbutadienes: A Computational Study. 区域选择性二硫化物催化光催化氧化裂解1-芳基丁二烯的反应机理：计算研究。

IF 2.3 3区化学

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

Meryem Fıstıkçı, Ferruh Lafzi, Selçuk Eşsiz

引用次数: 0

Adsorption of CO on α-Al₂O₃(0001): A Combined Experimental and Computational Study. α-Al2O3（0001）对CO的吸附：实验与计算相结合的研究。

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 Vázquez Quesada, Philipp N Pleßow, Karin Fink, Yuemin Wang

{"title":"Adsorption of CO on α-Al2O3(0001): A Combined Experimental and Computational Study.","authors":"Siddhi Gojare, Shuang Chen, Jiachen Chen, Zairan Yu, Juana Vázquez Quesada, Philipp N Pleßow, Karin Fink, Yuemin Wang","doi":"10.1002/cphc.202401134","DOIUrl":"10.1002/cphc.202401134","url":null,"abstract":"α-Al2O3 is a widely utilized material with diverse technological applications, particularly as a catalyst support in heterogeneous catalysis. Here, a systematic investigation of the interaction between CO and the α-Al2O3(0001) single-crystal surface is presented by combining polarization-resolved infrared reflection absorption spectroscopy with theoretical calculations. The latter includes a comprehensive analysis of multiple coverage scenarios using periodic density functional theory calculations, as well as various embedded quantum cluster models to evaluate the performance of hybrid functionals and wavefunction methods such as MP2. The combined results reveal that the Al-terminated α-Al2O3(0001) surface exhibits high reactivity and is stabilized by partial hydroxylation even under ultrahigh vacuum conditions. This is evidenced by two characteristic CO bands (2172-2195 cm-1 for CO-Al3+ and 2163 cm-1 for OH…CO) with distinct binding energies, which are consistent with theoretical predictions.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2401134"},"PeriodicalIF":2.3,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143623828","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

Photoinduced Dynamics of [N(C₃H₇)₄]₂[Cu₄Br₆] Thin Films with Dual Self-Trapped Exciton Emission and Negative Thermal Quenching. 双自困激子发射和负热猝灭[N(C3H7)4]2Cu4Br6薄膜的光致动力学。

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}

引用次数: 0

Modification of Graphene Oxide Aerogel Monolith by Gamma Irradiation. 伽马辐照改性氧化石墨烯气凝胶单体。

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. 探索TiO2与类黄酮之间的新型界面电荷转移配合物：理论研究。

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 the Catalytic Activity of New Nickel(II) Compounds Containing Pyridine Carboxylic Acids Ligands in Oligomerization Processes of Selected Olefins and Cyclohexyl Isocyanide 新型含吡啶羧酸配体镍（II）化合物在烯烃和环己基异氰化物低聚反应中的催化活性研究。

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 the 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":"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. Herein, research that leads to the synthesis of new nickel(II) complex compounds containing nicotinic and isonicotinic acid ligands is presented. Their catalytic properties have been studied in oligomerization processes of olefins and isocyanides and the obtained oligomers are 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 reach above 100 g mmol−1 h−1 bar−1. However, the newly obtained catalytic systems show 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 is 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":"26 9","pages":""},"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