Chemphyschem最新文献_第7页

Front Cover: Nanofibrous Interlayers with Ultrafine Decoration of Titanium Oxide to Intercept Lithium Polysulfides in Lithium–Sulfur Batteries (ChemPhysChem 16/2025) 封面：纳米纤维夹层与超细装饰的氧化钛拦截锂硫电池中的锂多硫化物（chemphysche16 /2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-27 DOI: 10.1002/cphc.70076

Ali Ansari Hamedani, Busra Cetiner, Begüm Yarar Kaplan, Selmiye Alkan Gürsel, Alp Yürüm

引用次数: 0

Impact of Intrinsic Hydrophobicity of Bile Salts on the Inhibition of Temperature-Induced Aggregation of Bovine Serum Albumin. 胆汁盐的内在疏水性对温度诱导的牛血清白蛋白聚集的抑制作用。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-27 DOI: 10.1002/cphc.202500460

Rahul Yadav, Atanu Nandy, Dwaipayan Biswas, Saptarshi Mukherjee

{"title":"Impact of Intrinsic Hydrophobicity of Bile Salts on the Inhibition of Temperature-Induced Aggregation of Bovine Serum Albumin.","authors":"Rahul Yadav, Atanu Nandy, Dwaipayan Biswas, Saptarshi Mukherjee","doi":"10.1002/cphc.202500460","DOIUrl":"https://doi.org/10.1002/cphc.202500460","url":null,"abstract":"Bile salts are highly hydrophobic biosurfactants known for their unconventional structure and abnormal micellization properties, which aid in several biological processes. The intrinsic hydrophobicity of bile salts plays a pivotal role during the binding interactions of these molecules with other biomolecules. The inhibition effects of three bile salts, sodium taurocholate (NaTC), sodium cholate (NaC), and sodium deoxycholate (NaDC), on the temperature-induced aggregation of BSA are explored. The results acquired from the Thioflavin T (ThT) assay and circular dichroism (CD) experiments demonstrate that all three bile salts can inhibit the BSA aggregation. Additionally, NaDC can have a prominent aggregation inhibition propensity for BSA compared to the other two bile salts. The inhibitory action of three bile salts toward BSA aggregation followed a particular order, complementing their intrinsic hydrophobicity. Further, binding interactions of native BSA with bile salts are characterized by tryptophan fluorescence emission, fluorescence lifetime studies, site marker studies, isothermal titration calorimetry, and thermal melting experiments. The results of these studies substantiate that bile salts bind to the native protein through strong hydrophobic forces and provide significant stabilization to the native conformation of the protein, which subsequently impedes the protein from aggregating.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500460"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944399","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: Porphyrin–Peptide Conjugates: Functional Self-Assembled Nanomaterials for Biomedical and Energy Conversion Applications (ChemPhysChem 16/2025) 封面专题：卟啉肽偶联物：用于生物医学和能量转换应用的功能自组装纳米材料（chemphychem 16/2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-27 DOI: 10.1002/cphc.70077

Sowbhick Patra, Rakesh Gowdihalli Nagaraj, Sourav Moyra, Goutam Ghosh

引用次数: 0

Molecular Dynamics Analysis of Adhesion and Debonding Properties of Water-Bearing and Non-Water-Bearing Shale Minerals. 含水与非含水页岩矿物黏附与脱粘特性的分子动力学分析

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-27 DOI: 10.1002/cphc.202500456

Mengru Hou, Weiji Sun, Bing Liang, Jianfeng Hao, Yaqian Sui

{"title":"Molecular Dynamics Analysis of Adhesion and Debonding Properties of Water-Bearing and Non-Water-Bearing Shale Minerals.","authors":"Mengru Hou, Weiji Sun, Bing Liang, Jianfeng Hao, Yaqian Sui","doi":"10.1002/cphc.202500456","DOIUrl":"https://doi.org/10.1002/cphc.202500456","url":null,"abstract":"This study aims to investigate the effects of mineral type and water on the adhesion performance and debonding behavior of shale mineral interface systems. Three representative minerals-quartz, illite, and calcite-were selected to establish mineral interface systems and water/mineral interface systems in molecular dynamics (MD) models. A molecular dynamics (MD) method based on classical Newtonian mechanics was employed to calculate the binding energy, free volume, adhesion work, and debonding work of different interface systems, thereby quantifying the adhesion and debonding properties of various mineral interfaces. Simulation results indicate that the magnitude of the binding energy is correlated with the atomic density of the mineral interface; a higher atomic density results in a larger binding energy. The diffusion capabilities of the three mineral interface systems all increase under humid conditions. Under both dry and humid conditions, the relationship between the adhesion work and desorption work of the three mineral interface systems is as follows: quartz/calcite > calcite/illite > quartz/illite. For the quartz/illite, calcite/illite, and quartz/calcite interface systems, moisture increases the adhesion force of the mineral interface systems by 39.79%, 32.50%, and 15.41%, respectively. This work provides a fundamental understanding of the adhesion and de-adhesion behavior of shale mineral interfaces.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500456"},"PeriodicalIF":2.2,"publicationDate":"2025-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944419","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

Unraveling Ratiometric Chemiluminescence Probe: Theoretical Insights into pH Modulation, Luminescence Dynamics, and Energy Transfer Mechanisms. 解开比率化学发光探针：pH调制，发光动力学和能量转移机制的理论见解。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-25 DOI: 10.1002/cphc.202500437

Shuangqi Pi, Ya-Jun Liu

{"title":"Unraveling Ratiometric Chemiluminescence Probe: Theoretical Insights into pH Modulation, Luminescence Dynamics, and Energy Transfer Mechanisms.","authors":"Shuangqi Pi, Ya-Jun Liu","doi":"10.1002/cphc.202500437","DOIUrl":"https://doi.org/10.1002/cphc.202500437","url":null,"abstract":"Maintaining a stable physiological pH is essential for the normal functioning of both whole organisms and individual cells. Ratiometric chemiluminescence probes have been widely employed to monitor pH in cells and living organisms due to their high sensitivity, resistance to external interferences, and noninvasiveness. In this study, the working mechanism of a specific ratiometric chemiluminescent probe, Ratio-pHCL-1, is investigated using (time-dependent) density functional theory. The mechanism can be divided into three stages. At first, pH influences the protonation state of Ratio-pHCL-1 in physiological pH range of 6.8-8.4. Subsequently, Ratio-pHCL-1 decomposes to generate the light emitter in the first excited state (S1) via a gradually reversible charge-transfer initiated luminescence mechanism. Finally, at higher pH values, the intramolecular energy transfer (ET) occurs, resulting in a redshift of the emission wavelength. The redshift of the emission wavelength effectively enhances the luminescence intensity and improves the imaging ability. While at lower pH values, the ET process does not occur. This is the first systematic study on the working mechanism of ratiometric chemiluminescent probes at the molecular and electronic-state levels. The findings can also be extended to understand the mechanism of a class of ratiometric chemiluminescent probes.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500437"},"PeriodicalIF":2.2,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944557","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

Effect of Microsolvation on Nonstatistical Behavior of 微溶剂化对ho3非统计行为的影响•$text{HO}_{3}^{cdot}$。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-25 DOI: 10.1002/cphc.202500296

Philips Kumar Rai, Pradeep Kumar

引用次数: 0

Insights into Halogen Atom Effects on Donor-Acceptor Complexes in Organic Solar Cells: A Density Functional Theory Study on Quinoxylated Donors Family. 有机太阳能电池中卤素原子对供体-受体复合物的影响：喹诺基化供体家族的密度泛函理论研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-25 DOI: 10.1002/cphc.202500412

Alessandro Romo-Gutiérrez, Zuriel Natanael Cisneros-García, Carlos Iván Méndez-Barrientos, Jaime Gustavo Rodriguez-Zavala

{"title":"Insights into Halogen Atom Effects on Donor-Acceptor Complexes in Organic Solar Cells: A Density Functional Theory Study on Quinoxylated Donors Family.","authors":"Alessandro Romo-Gutiérrez, Zuriel Natanael Cisneros-García, Carlos Iván Méndez-Barrientos, Jaime Gustavo Rodriguez-Zavala","doi":"10.1002/cphc.202500412","DOIUrl":"https://doi.org/10.1002/cphc.202500412","url":null,"abstract":"This study explores the molecular structures and properties of quinoxaline-based donor materials complexed with highly efficient electron-acceptor molecules in organic solar cells. Employing density functional theory calculations, the interaction between PBQX (X = 5-F, 6-F, 5-Cl, 5-Br, 6-Cl, 6-Br) electron donors and two well-known electron acceptors (Y6 and BTP-4Br) is systematically analyzed. Variations in the halogen atoms of donor compounds are examined to assess their impact on the electronic structure of donor-acceptor complexes. Halogen atoms (F, Cl, Br) in quinoxylated donors influence weak interactions, crucial for charge transport. Since dipole moment and intermolecular electric field play a significant role in molecular packing and exciton separation, they are also studied, predicting the best performance of PBQ6-F compared to PBQ5-F. Generally transition density matrix, hole-electron analysis, and charge transfer states in complexes corroborate the better behavior of PBQ6-F over PBQ5-F. Finally, all these findings are reflected in the kinetic study, carried out through Marcus theory for the different donor-acceptor combinations analyzed in this work, which could have implications for future experimental studies. As demonstrated by systematic studies such as the present one, variations in halogen atoms shed light on to propose possible donor-acceptor combinations in organic solar cells.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500412"},"PeriodicalIF":2.2,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944475","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

From Anti-Van't Hoff Le Bel Molecules of C₆NH to Astronomically Relevant and Experimentally Known and Unknown Carbenes. 从C6NH的反范霍夫勒贝尔分子到天文学上相关的和实验上已知的和未知的卡宾。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-25 DOI: 10.1002/cphc.202500455

Shilpa Shajan, Devipriya Sivadasan, Krishnan Thirumoorthy, Venkatesan S Thimmakondu

{"title":"From Anti-Van't Hoff Le Bel Molecules of C6NH to Astronomically Relevant and Experimentally Known and Unknown Carbenes.","authors":"Shilpa Shajan, Devipriya Sivadasan, Krishnan Thirumoorthy, Venkatesan S Thimmakondu","doi":"10.1002/cphc.202500455","DOIUrl":"https://doi.org/10.1002/cphc.202500455","url":null,"abstract":"Here, four stationary points with a planar tetracoordinate carbon (ptC) atom that are considered as anti-van't Hoff Le Bel molecules have been computationally identified for the first time within C6NH elemental composition. In total, 99 stationary points of C6NH ranging from 0.00 to 186.95 kcal mol-1 are theoretically identified using density functional theory at the B3LYP-D3BJ/cc-pVTZ level of theory. Low-lying isomers and ptC isomers that are local minima are further investigated with coupled-cluster calculations at the CCSD(T)/cc-pVTZ level of theory. These include the linear triplet isomer, HC6N, 1-cyanopenta-1,2-dien-4-yn-1,3-diyl (1) and the ring-chain carbene, 2-(2-cyanoeth-1-ynyl)cycloprop-2-en-1-ylidene (2). Both 1 and 2 are polar with dipole moment values of 4.86 and 3.56 Debye, respectively, and are experimentally known molecules through Fourier transform microwave spectroscopy. The current theoretical study reveals that two of these ptC isomers (ptC25 and ptC29) upon ring-opening pathways of CC single bonds connected to the ptC atom lead to the formation of experimentally known cyano ring-chain carbene, 2 and another polar (μ = 4.18 Debye) low-lying ring-chain carbene, 2-cyano-3-ethynylcycloprop-2-en-1-ylidene (5), which is yet to be identified in the laboratory. Formation of both 2 and 5 from the ptC isomers are found to be highly exothermic in nature.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500455"},"PeriodicalIF":2.2,"publicationDate":"2025-08-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944432","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

Bill Jencks' Model for Lifetime Enforced Changes in Reaction Mechanism: A Legacy for Physical Organic Chemistry. 比尔詹克斯的模型终身强制变化的反应机制：物理有机化学的遗产。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-21 DOI: 10.1002/cphc.202500283

John P Richard

{"title":"Bill Jencks' Model for Lifetime Enforced Changes in Reaction Mechanism: A Legacy for Physical Organic Chemistry.","authors":"John P Richard","doi":"10.1002/cphc.202500283","DOIUrl":"https://doi.org/10.1002/cphc.202500283","url":null,"abstract":"The change from a stepwise to concerted reaction mechanism is favored by the destabilization of the stepwise reaction intermediate that is avoided in the concerted reaction. William Jencks provides many examples of changes from stepwise to concerted reaction mechanisms that are strictly enforced as the lifetime of the stepwise reaction intermediate approaches that for a bond vibration, and the energy well for the reaction intermediate disappears. An early prescient example of lifetime-enforced changes in the mechanism for general acid catalysis of addition of thiolate anions to acetaldehyde is presented. Examples of lifetime-enforced concerted nucleophilic substitution and elimination reactions at benzylic carbon and of nucleophilic substitution on α-alkoxy carbon are presented to illustrate the power of this model to rationalize changes in reaction mechanism. Controversies that have been clarified by a consideration of the lifetime of putative carbocation intermediates of stepwise nucleophilic substitution reactions are discussed. The influence of coupling motions of the nucleophile and nucleofuge at the transition state for concerted bimolecular nucleophilic substitution reactions on the dominant product from competing solvolysis and substitution reactions is considered. Physical organic chemists are encouraged to use this powerful model in designing experiments to rationalize changes in reaction mechanisms.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500283"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944619","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

Proton Exchange Between 3,6-Di-Tert-Butyl-2-Hydroxyphenoxyl and Dicarboxylic Acids Studied by Electron Spin Resonance Spectroscopy and Density Functional Theory Calculations. 电子自旋共振光谱和密度泛函理论计算研究3,6-二叔丁基-2-羟基苯氧基与二羧酸之间的质子交换。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-08-21 DOI: 10.1002/cphc.202500306

Sergey Nikolskiy, Farida Abilkanova, Alfiya Kurmanova, Rakhim Rakhimov

{"title":"Proton Exchange Between 3,6-Di-Tert-Butyl-2-Hydroxyphenoxyl and Dicarboxylic Acids Studied by Electron Spin Resonance Spectroscopy and Density Functional Theory Calculations.","authors":"Sergey Nikolskiy, Farida Abilkanova, Alfiya Kurmanova, Rakhim Rakhimov","doi":"10.1002/cphc.202500306","DOIUrl":"https://doi.org/10.1002/cphc.202500306","url":null,"abstract":"The reaction of intermolecular proton exchange between the spin probe 3,6-di-tert-butyl-2-hydroxyphenoxyl and some dicarboxylic acids, such as oxalic, maleic, succinic, and adipic, is studied. The experimental spectra of the radical with acids are recorded using dynamic electron spin resonance (ESR) spectroscopy. The studies are carried out at different temperatures in toluene. The rate constants of intermolecular proton exchange are determined by modeling the ESR spectra of the radical using equations based on the modified Bloch equations and the four-site jump model. It follows from the kinetic data that with an increase in the acid's carbon chain, the reaction rate slightly decreases, and the value of the activation barrier of the reaction increases. Analysis of the kinetic data using the Bell-Limbach model made it possible to calculate the components of the reaction's energy barrier. Quantum chemical calculations of the studied systems using the density functional theory B3LYP and the 6-31+G(d,p) basis set show that the proton exchange mechanism is a cooperative two-proton exchange. Calculations using the XMCQDPT/SA(4)-CASSCF(1,4)/6-31+G(d,p) method also show that excited states do not affect this process. This methodology can be used to determine the rate constants of intra- and intermolecular processes involving various OH- and NH-acids.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e2500306"},"PeriodicalIF":2.2,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144944516","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