Chemphyschem最新文献_第3页

Revisiting CN^- Formation Mechanisms in Electron Collisions with Benzonitrile. 苯并腈电子碰撞中CN-形成机制的再探讨。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500206

Rodrigo Rodrigues, Mónica Mendes, Daniel Bou-Debes, João Ameixa, Ali Kamali, Oddur Ingólfsson, Samuel Eden, Lucas M Cornetta, Filipe Ferreira da Silva

{"title":"Revisiting CN- Formation Mechanisms in Electron Collisions with Benzonitrile.","authors":"Rodrigo Rodrigues, Mónica Mendes, Daniel Bou-Debes, João Ameixa, Ali Kamali, Oddur Ingólfsson, Samuel Eden, Lucas M Cornetta, Filipe Ferreira da Silva","doi":"10.1002/cphc.202500206","DOIUrl":"https://doi.org/10.1002/cphc.202500206","url":null,"abstract":"Radiation-induced processes in the aromatic cyano compound benzonitrile have attracted renewed interest since its detection in the interstellar medium in 2018, and recent studies have elucidated dissociative ionization pathways leading to species such as CN• and HCN, which can play important roles in interstellar chemistry. This work explores negative ion formation from benzonitrile upon electron attachment with mass spectrometry experiments and the most extensive theoretical study to date of the underlying negative ion states and their respective dissociative relaxation pathways. The measurements confirm the previously reported CN- formation at a collision energy of 3.0 eV as well as formation of the dehydrogenated parent anion and phenyl anion and CN- formation in the 7-10 eV energy range. Threshold energies for these dissociation channels are reported at the G4(MP2) level of theory for the first time. Furthermore, by using both scattering calculations and bound state techniques, CN- formation at around 3.0 eV may proceed from a 2B1, π4* shape resonance through nonadiabatic coupling with the σ*, CCN state. In the 7-10 eV range, complete active space plus second-order perturbation (CASPT2) calculations suggest strong contributions from core excited π4* and σ* resonances.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500206"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184664","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

Organic Mixed Ionic-Electronic Conductors for Organic Electrochemical Transistors: Sidechain Structure Influences Ion Uptake and Functional Performance. 用于有机电化学晶体管的有机混合离子-电子导体：侧链结构对离子吸收和功能性能的影响。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500403

Siyu Qin, Zeyuan Sun, Haoxuan Li, Charleen Rahman, Thomas E Gartner, Elsa Reichmanis

{"title":"Organic Mixed Ionic-Electronic Conductors for Organic Electrochemical Transistors: Sidechain Structure Influences Ion Uptake and Functional Performance.","authors":"Siyu Qin, Zeyuan Sun, Haoxuan Li, Charleen Rahman, Thomas E Gartner, Elsa Reichmanis","doi":"10.1002/cphc.202500403","DOIUrl":"https://doi.org/10.1002/cphc.202500403","url":null,"abstract":"Organic mixed ionic-electronic conductors (OMIECs) are an emerging class of polymeric materials with opportunities for applications in bioelectronics, neuromorphic computing, and various sensing technologies owing to their mixed conduction characteristics. The performance and long-term operational stability of OMIECs, particularly in aqueous environments, can be influenced by the dynamic interactions between polymer functionalities and electrolyte species. This mini review highlights the necessity of integrating advanced operando characterization techniques and computational modeling to successfully investigate structure-property relationships. Then, recent progress in understanding how sidechain design dictates ion transport, hydration, swelling behavior, and mixed conduction properties is summarized. Furthermore, the significant impacts of electrolyte composition on doping mechanisms, structural stability, and device performance are explored; and the persistent challenges associated with extensively studied ethylene glycol sidechain designs and emerging hybrid sidechain strategies that incorporate ionic moieties are examined. Recognizing the current limitations in understanding these complex systems, particularly regarding long-term stability, this outlook focuses on elucidating fundamental structure-property relationships and degradation mechanisms. This understanding is crucial for the rational design and future development of robust and high-performance OMIEC materials for organic electrochemical transistor applications.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500403"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184716","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

A New Way to Use Hydrophobic Deep Eutectic Solvents: Improved Lead Detection Using an Ion-Selective Electrode with a Polymer Membrane Modified by them. 一种使用疏水深共晶溶剂的新方法：利用离子选择电极及其修饰的聚合物膜改进铅检测。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500500

Cecylia Wardak, Malgorzata Grabarczyk, Mersiha Suljkanović, Jasmin Suljagić, Magdalena Wardak

{"title":"A New Way to Use Hydrophobic Deep Eutectic Solvents: Improved Lead Detection Using an Ion-Selective Electrode with a Polymer Membrane Modified by them.","authors":"Cecylia Wardak, Malgorzata Grabarczyk, Mersiha Suljkanović, Jasmin Suljagić, Magdalena Wardak","doi":"10.1002/cphc.202500500","DOIUrl":"https://doi.org/10.1002/cphc.202500500","url":null,"abstract":"In this study, the use of terpene-based hydrophobic deep eutectic solvents (HDESs) in the preparation of polymeric membrane ion-selective electrodes is presented. HDES obtained from terpenes (menthol and thymol) and octanoic acid are used as a new component of polymeric membrane of potentiometric sensors sensitive to lead ions. Electrodes containing different amounts of HDES in the membrane (from 1 to 12 % wt./wt.) are prepared, and potentiometric measurements are carried out for these electrodes to determine the detection limit, the slope of the characteristic, and the response linear range. Based on the analysis of electrode performance, it is found that the optimum concentration of HDES in the membrane is 5 wt%. For such membranes, a more detailed study is carried out using a solid contact sensor. Selectivity toward interfering species as well as potential stability and reversibility, optimum pH range, effect of light, and presence of gases in the sample solution are investigated for such sensors. The obtained measurement results indicate that the tested sensor containing HDES in the membrane has good analytical parameters, and excellent selectivity (log K ≤ -4.4). It has been successfully used to determine lead in real environmental water samples after a brief pretreatment with XAD-7 resin.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500500"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184578","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

Computational Investigation of Transition Metal Atom-Decorated C₈N₈ Monolayers for Nitrogen Reduction Reaction. 氮还原反应中过渡金属原子修饰C8N8单层的计算研究。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-28 DOI: 10.1002/cphc.202500421

Zi-Yang Feng, Zhi Li, Kai-Yin Wu, Hong-Lan Li, Bei-Bei Xiao

{"title":"Computational Investigation of Transition Metal Atom-Decorated C8N8 Monolayers for Nitrogen Reduction Reaction.","authors":"Zi-Yang Feng, Zhi Li, Kai-Yin Wu, Hong-Lan Li, Bei-Bei Xiao","doi":"10.1002/cphc.202500421","DOIUrl":"https://doi.org/10.1002/cphc.202500421","url":null,"abstract":"The electrocatalytic nitrogen reduction reaction (NRR) is regarded as a promising approach for sustainable ammonia synthesis. Developing highly active and selective catalysts remains a key challenge for this technology. C8N8 serves as an excellent support for anchoring the single atoms due to its unique structures and high porosity. In this work, the catalytic performance of transition metal single-atom-decorated C8N8 monolayers toward the NRR using density functional theory calculations is comprehensively studied. Among varied combinations, 24 candidates are screened out that are expected to be stable as indicated by negative binding energy (Eb < 0) and negative formation energy (Ef < 0). Among these, TiC8N8, MoC8N8, and OsC8N8 exhibit relatively low reaction barriers of 0.67, 0.50, and 0.21 eV, suggesting potential catalytic activities. Especially, OsC8N8 shows relatively good selectivity for the NRR compared with TiC8N8 and MoC8N8. Electronic structure analysis reveals that OsC8N8 effectively weakens the NN bond, facilitating N2 activation. This work provides valuable insights into the material design for nitrogen reduction electrocatalysis and offers feasible candidates for the experimental synthesis.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500421"},"PeriodicalIF":2.2,"publicationDate":"2025-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145184720","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

Front Cover: CO2 Methanation Routes on Ni, Co, and NiCo (111) and (100) Surfaces (ChemPhysChem 18/2025) 封面：Ni， Co和NiCo（111）和（100）表面的CO2甲烷化路线（chemphyscheme 18/2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-22 DOI: 10.1002/cphc.70105

Sebastian Godoy-Gutierrez, Prashant Deshlahra, Francisco Villagra-Soza, Alejandro Karelovic, Romel Jimenez

引用次数: 0

Cover Feature: UV–Vis Spectra of Carbonic Acid: Rationalizing Experimental Redshifts between Monomer and Bulk based on (H2CO3)n Calculations (ChemPhysChem 18/2025) 封面专题：碳酸的紫外可见光谱：基于（H2CO3）n计算的单体和体间实验红移的理顺（chemphychem 18/2025）

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-22 DOI: 10.1002/cphc.70106

Dennis F. Dinu, Bastian Klein, Chaojiang Zhang, Radu A. Talmazan, Thomas Loerting, Hinrich Grothe, Ralf I. Kaiser, Maren Podewitz

引用次数: 0

Anthraquinone Derivatives with Diphenylamino or Carbazole Groups: Organic Active Materials for Use in Lithium-Ion Batteries. 含二苯胺或咔唑基团的蒽醌衍生物：用于锂离子电池的有机活性材料。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500264

Aya Yoshimura, Hikaru Sano, Masato Fujimura, Ryosuke Utsumi, Masaru Yao, Yohji Misaki

引用次数: 0

Propagation of Photoinduced Electric Field Changes Through Phytochrome and their Impact on Conformational Transitions. 光敏色素光致电场变化的传播及其对构象跃迁的影响。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500595

Mariafrancesca La Greca, Anh Duc Nguyen, Anastasia Kraskov, Norbert Michael, Luisa Sauthof, Manal Ebrahim, Sagie Katz, Johannes von Sass, Oan Tu Hoang, Nediljko Budisa, Patrick Scheerer, Ramona Schlesinger, Maria Andrea Mroginski, Peter Hildebrandt

{"title":"Propagation of Photoinduced Electric Field Changes Through Phytochrome and their Impact on Conformational Transitions.","authors":"Mariafrancesca La Greca, Anh Duc Nguyen, Anastasia Kraskov, Norbert Michael, Luisa Sauthof, Manal Ebrahim, Sagie Katz, Johannes von Sass, Oan Tu Hoang, Nediljko Budisa, Patrick Scheerer, Ramona Schlesinger, Maria Andrea Mroginski, Peter Hildebrandt","doi":"10.1002/cphc.202500595","DOIUrl":"https://doi.org/10.1002/cphc.202500595","url":null,"abstract":"In phytochromes, photoisomerization of the chromophore and subsequent structural relaxations lead to the functionally essential secondary structure transition of the tongue, a phytochrome-specific protein segment. The coupling mechanism between chromophore and protein structural changes is yet not understood, but electric field changes are discussed to play an important role. In this work, electric field changes in the chromophore binding pocket (CBP) are confirmed to propagate over long distances through the protein and alter the electric field in the tongue region. An experimental-theoretical approach to analyze local electric fields using Stark reporters has been further developed. These are nitrile groups introduced site-specifically into the protein via noncanonical amino acids. The functional integrity of the variants is checked by crystallography and various spectroscopies. For the first time, functionally intact variants with substitutions in the tongue are generated. Based on frequency shifts and relative intensities of the nitrile stretching modes, hydrogen-bonding and noncovalent electric field contributions are separated. The field changes originating in the CBP are transduced to the tongue along a pathway via Phe192. Given a proper direction of the net electric field vector in the tongue region, the magnitude of the field may be sufficient to destabilize the tongue structure.","PeriodicalId":9819,"journal":{"name":"Chemphyschem","volume":" ","pages":"e202500595"},"PeriodicalIF":2.2,"publicationDate":"2025-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111974","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

Sc-Doped Mn₂O₃ from a Permanganate Precursor for Electrocatalytic Oxygen Evolution. 电催化析氧用高锰酸盐前驱体的sc掺杂Mn2O3。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500572

Yujia Fan, Shujiao Yang, Xiaohan Liu, Ting Wang, Haoyuan Lv, Wei Zhang, Rui Cao

引用次数: 0

Bimetallic Titanium-Manganese on Nitrogen- and Boron-Doped Graphene Structures Catalyze Nitrogen Reduction for Ammonia Synthesis. 氮和硼掺杂石墨烯结构上的双金属钛锰催化氨合成中的氮还原。

IF 2.2 3区化学

Chemphyschem Pub Date : 2025-09-21 DOI: 10.1002/cphc.202500362

Jinrong Huo, Yuxin Tang, Pengfei Liu, Xiaozhou Feng

引用次数: 0