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Front Cover: Role of Ion-Pair and H-Bonding in Colorimetric Detection of Insulin Fibrils with Picomolar Sensitivity (ChemPhotoChem 9/2025) 封面:离子对和氢键在皮摩尔灵敏度比色法检测胰岛素原纤维中的作用(ChemPhotoChem 9/2025)
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-09-22 DOI: 10.1002/cptc.70039
Ayentika Sen, Aruna K. Mora, Soumitra Kundu, Sukhendu Nath
{"title":"Front Cover: Role of Ion-Pair and H-Bonding in Colorimetric Detection of Insulin Fibrils with Picomolar Sensitivity (ChemPhotoChem 9/2025)","authors":"Ayentika Sen,&nbsp;Aruna K. Mora,&nbsp;Soumitra Kundu,&nbsp;Sukhendu Nath","doi":"10.1002/cptc.70039","DOIUrl":"10.1002/cptc.70039","url":null,"abstract":"<p>Ultrasensitive detection (LOD = 2 pM) of amyloid fibril is achieved using Pyridine 1 which exists as an ion-pair in water. A unique feature of amyloid-induced dissociation of this ion-pair and lack of hydrogen bonding inside the fibrillar grooves have been established to play a pivotal role for ultrasensitive colorimetric detection of amyloid fibrils. More information can be found in the Research Article by Aruna K. Mora, Sukhendu Nath, and co-workers (DOI: 10.1002/cptc.202400329).\u0000 <figure>\u0000 <div><picture>\u0000 <source></source></picture><p></p>\u0000 </div>\u0000 </figure>\u0000 </p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 9","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-09-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.70039","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145110803","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Elucidating Dual Pathways for Light-Driven Degradation Using Intrinsic Azo Dye Photochemistry 利用固有偶氮染料光化学阐明光驱动降解的双重途径
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-08-21 DOI: 10.1002/cptc.202500141
Domenica R. Fertal, Amanda N. Oldacre, Elizabeth R. Young
{"title":"Elucidating Dual Pathways for Light-Driven Degradation Using Intrinsic Azo Dye Photochemistry","authors":"Domenica R. Fertal,&nbsp;Amanda N. Oldacre,&nbsp;Elizabeth R. Young","doi":"10.1002/cptc.202500141","DOIUrl":"https://doi.org/10.1002/cptc.202500141","url":null,"abstract":"<p>In this work, the photochemical properties of Acid violet 3 (AV3), along with a sacrificial oxidant, MV<sup>2+</sup>, are used to promote its own degradation in aqueous solutions. Irradiation of light at 375 nm produces excited-state AV3 (*AV3) that is able to be oxidized by MV<sup>2+</sup>, as monitored through UV–visible spectroscopy. MV<sup>2+</sup> is added in various concentrations, showing an increased degradation rate with increasing MV<sup>2+</sup> concentrations. Degradation of AV3 is still observed in control experiments in which AV3 is illuminated without the presence of MV<sup>2+</sup>. Photodegradation experiments are also performed in deuterated water, showing a five times increased rate of degradation, providing evidence of an inverse kinetic isotope effect. Based on these results, two different degradation pathways are proposed: an energy transfer pathway and an electron transfer pathway. In the electron transfer pathway, *AV3 is oxidized by MV<sup>2+</sup>, which produces MV<sup>•+</sup>. MV<sup>•+</sup> interacts with dissolved oxygen to produce reactive oxygen species, likely superoxide radicals (O<sub>2</sub><sup>•−</sup>), that are highly reactive and further attack AV3 until it is degraded. In the energy transfer pathway, *AV3 populates a triplet state that is energetically able to sensitize triplet oxygen (<sup>3</sup>O<sub>2</sub>) to singlet oxygen (<sup>1</sup>O<sub>2</sub>), which can break down AV3.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-08-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500141","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297240","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Photophysical Properties of New Highly Substituted Symmetrical and Nonsymmetrical Fluorescent Triazaborinine Derivatives 新型高取代对称和非对称三氮杂嘌呤荧光衍生物的合成及其光物理性质
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-28 DOI: 10.1002/cptc.202500147
Edgar Rojas-Arroyo, Fernando Hernandez-Borja, Yolanda Alcaraz-Contreras, Marco A. García-Revilla, Eduardo Peña-Cabrera, Marcos Flores-Alamo, Gabriel Ramos-Ortiz, Francisco Delgado, Miguel A. Vazquez
{"title":"Synthesis and Photophysical Properties of New Highly Substituted Symmetrical and Nonsymmetrical Fluorescent Triazaborinine Derivatives","authors":"Edgar Rojas-Arroyo,&nbsp;Fernando Hernandez-Borja,&nbsp;Yolanda Alcaraz-Contreras,&nbsp;Marco A. García-Revilla,&nbsp;Eduardo Peña-Cabrera,&nbsp;Marcos Flores-Alamo,&nbsp;Gabriel Ramos-Ortiz,&nbsp;Francisco Delgado,&nbsp;Miguel A. Vazquez","doi":"10.1002/cptc.202500147","DOIUrl":"https://doi.org/10.1002/cptc.202500147","url":null,"abstract":"<p>The synthesis and photophysical properties of highly substituted symmetrical difluoro-boron-triaza-anthracene (BTAA) <b>5a–g</b> and nonsymmetrical difluoro-boron-triaza-cyclopentanaphthalene <b>8a–h</b> (BTCPN) derivatives are reported. Herein, the 2-pyridone was used as a platform to render these highly substituted structures. The BTAA and BTCPN derivatives were efficiently obtained in five steps and characterized by different spectroscopy methods and X-ray data. An experimental analysis of the substituent effect on the photophysical properties of <b>5a–g</b> and <b>8a–h</b> was performed. The leading absorption bands of <b>5a–g</b> and <b>8a–h</b> are observed at <i>ca.</i> 348 nm, and the emission bands at <i>ca</i>. 536 nm. From series <b>5a–g</b> and <b>8a–h</b>, the compounds <b>5c</b> and <b>8c</b> showed the highest fluorescence quantum yield obtained in CH<sub>2</sub>Cl<sub>2</sub> (<i>φ</i> = 58 and 76%, respectively). The large quantum yield of <b>5c</b> and <b>8c</b> is related to a small HOMO-LUMO gap, analyzed by cam-B3LYP/6-311++g**/6-311+g*. A bifurcation of the excitation pattern improves the quantum yield <b>8a</b> compared to <b>5a</b>. The large quantum yield of <b>8a</b> is explained by two probable transitions involving the HOMO-LUMO and HOMO-LUMO + 1 excitation processes.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297617","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Tailoring the Film Thickness of Template-Assisted Sol–Gel-Derived Porous WO3 Photoanodes for Highly Efficient Photoelectrochemical Water Oxidation 调整模板辅助溶胶-凝胶衍生多孔WO3光阳极的膜厚度用于高效光电化学水氧化
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-23 DOI: 10.1002/cptc.202500191
Lukas Max Mayer, Roland Marschall
{"title":"Tailoring the Film Thickness of Template-Assisted Sol–Gel-Derived Porous WO3 Photoanodes for Highly Efficient Photoelectrochemical Water Oxidation","authors":"Lukas Max Mayer,&nbsp;Roland Marschall","doi":"10.1002/cptc.202500191","DOIUrl":"https://doi.org/10.1002/cptc.202500191","url":null,"abstract":"<p>Photoelectrochemical hydrogen production is a promising and cost-effective strategy to provide clean and sustainable fuel. Due to its excellent electrical and optical properties, tungsten trioxide (WO<sub>3</sub>) is one of the most studied electrode materials in this field, and it is well known that the incorporation of pores into the semiconductor can improve its photoelectrochemical performance. Using a facile and scalable template-assisted sol–gel technique, porous WO<sub>3</sub> thin films were tailored by simply varying the number of dip coating cycles. By crystallizing these films at 400 °C, a <span></span><math></math>-orthorhombic/<span></span><math></math>-monoclinic crystal structure and an average surface area of 32 m<sup>2</sup> g<sup>−1</sup> were obtained. By optimizing the layer thickness of these photoanodes on fluorine-doped tin oxide, photocurrents of up to 3.3 mA cm<sup>−2</sup> at 1.23 <i>V</i><sub>RHE</sub> (in 0.1M H<sub>2</sub>SO<sub>4</sub>, pH = 0.71) were achieved without the use of any co-catalysts or sacrificial agents. Our photoelectrodes also showed highly reproducible photocurrents, and their high stability was proven in cycling tests, long-term measurement and post-photoelectrochemical characterization. Our work represents a very simple preparation optimization to achieve high-performing WO<sub>3</sub> photoanodes for photoelectrochemical applications.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500191","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297507","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recent Advances and Constructing Strategies of Chemiluminescence- and Bioluminescence-Based Photodynamic Therapy 基于化学发光和生物发光的光动力疗法研究进展及构建策略
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-23 DOI: 10.1002/cptc.202500145
Yuqin Ge, Shuyan Xue, Zhonghua Chen
{"title":"Recent Advances and Constructing Strategies of Chemiluminescence- and Bioluminescence-Based Photodynamic Therapy","authors":"Yuqin Ge,&nbsp;Shuyan Xue,&nbsp;Zhonghua Chen","doi":"10.1002/cptc.202500145","DOIUrl":"https://doi.org/10.1002/cptc.202500145","url":null,"abstract":"<p>Photodynamic therapy (PDT) is a noninvasive therapeutic approach for treating cancer and various other diseases. A PDT system relies on three key components: a light source, photosensitizers (PSs), and oxygen. Conventional PDT, which utilizes external light sources to activate PSs, has already been approved for clinical use. However, external light has limited tissue penetration depth and may sometimes cause photoallergic reactions. As a result, internal light sources, such as chemiluminescence (CL) and bioluminescence (BL), have emerged as promising alternatives for future PDT applications. In this review, recent advances in CL/BL-based PDT systems over the past five years are summarized and future trends and design strategies are proposed to guide further research. Specifically, 1) “All-in-one”; 2) covalent linkage; 3) direct PDT for CL-based PDT systems and 1) fusion protein; 2) gene transfection and 3) engineered microorganisms for BL-based PDT systems are discussed. Among these strategies, the “All-in-one” approach—which encapsulates all necessary components within a single delivery system—is possibly the most feasible for optimizing PDT efficacy and the easiest to integrate with chemotherapy or immunotherapy. To advance CL/BL-based PDT toward clinical translation, further evaluation is needed regarding the toxicity and cost of well-designed systems.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500145","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297508","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Designing a Metal Nanocluster-Based Fluorescence Assay for the Differential Detection of Nitroimidazole and Nitrofuran Antibiotics In Environmental and Food Samples 基于金属纳米簇的荧光法鉴别检测环境和食品样品中硝基咪唑和硝基呋喃抗生素
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-22 DOI: 10.1002/cptc.202500149
Anna Sebastian,  Aarya, Kavya P., Athira Sathyan, Chanchal N. S., Supratik Sen Mojumdar
{"title":"Designing a Metal Nanocluster-Based Fluorescence Assay for the Differential Detection of Nitroimidazole and Nitrofuran Antibiotics In Environmental and Food Samples","authors":"Anna Sebastian,&nbsp; Aarya,&nbsp;Kavya P.,&nbsp;Athira Sathyan,&nbsp;Chanchal N. S.,&nbsp;Supratik Sen Mojumdar","doi":"10.1002/cptc.202500149","DOIUrl":"https://doi.org/10.1002/cptc.202500149","url":null,"abstract":"<p>The extensive use and improper disposal of nitro-antibiotics in veterinary medicine pose significant environmental and health risks, necessitating sensitive and selective detection methods. Furthermore, distinguishing between nitroimidazoles and nitrofurans remains challenging. Here, an amino acid-scaffolded metal nanocluster-based differential nitro-antibiotic detection strategy leveraging the inner filter effect (IFE) is presented. Nanoclusters are engineered to align with the distinct absorption maxima of nitroimidazoles (<i>λ</i><sub>abs</sub><sup>max</sup> = 320 nm) and nitrofurans (<i>λ</i><sub>abs</sub><sup>max</sup> = 370 nm). L-tyrosine-capped silver nanoclusters (Tyr-Ag NCs) (excitation/emission: 320/410 nm) showed significant photoluminescence (PL) quenching in response to both nitro-antibiotics classes, enabling a turn-off-based detection method. In contrast, L-tryptophan- and L-cysteine-capped copper nanoclusters (Trp-Cu and Cys-Cu NCs), with excitation/emission around 380/500 nm, overlapped spectrally only with nitrofurans, enabling selective quenching and simple visual detection without instrumentation. All three NCs demonstrated nanomolar sensitivity, high selectivity, and minimal interference from non-target species, with their detection mechanisms elucidated in detail. The practicality of the assay is validated through the successful detection of nitro-antibiotics in cow milk and groundwater, demonstrating its reliability in real-world samples. Overall, this study establishes a strategic sensing platform that intentionally leverages the IFE—traditionally considered an experimental artifact—as a powerful and selective tool for antibiotic detection.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297495","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 Room-Temperature Phosphorescence From Single-Component Propeller-Like Molecules 单组分螺旋桨样分子的有机室温磷光
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-22 DOI: 10.1002/cptc.202500168
Hong Pan, Yipeng Zhang, Yanqing Ge
{"title":"Organic Room-Temperature Phosphorescence From Single-Component Propeller-Like Molecules","authors":"Hong Pan,&nbsp;Yipeng Zhang,&nbsp;Yanqing Ge","doi":"10.1002/cptc.202500168","DOIUrl":"https://doi.org/10.1002/cptc.202500168","url":null,"abstract":"<p>Organic room-temperature phosphorescence (RTP) materials have received considerable research interest in photoelectric devices, sensing and imaging, and information encryption owing to the advantageous properties, including low toxicity, broad structural tunability, outstanding processability, and good biocompatibility. Despite the progress made in the past two decades, obstacles such as limited material structure and complex regulation processes are still persisting. In this minireview, the research advances in the RTP of propeller-like organic molecules according to the molecular skeleton will be summarized. Future perspectives and remaining challenges will be discussed at the end.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297497","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Light-Emitting Diodes as Wireless Optical Transducers of Chemical Information 发光二极管作为化学信息的无线光传感器
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-22 DOI: 10.1002/cptc.202500050
Marine Lavainne, Leslie R. Arias-Aranda, Neso Sojic, Laurent Bouffier, Alexander Kuhn, Gerardo Salinas
{"title":"Light-Emitting Diodes as Wireless Optical Transducers of Chemical Information","authors":"Marine Lavainne,&nbsp;Leslie R. Arias-Aranda,&nbsp;Neso Sojic,&nbsp;Laurent Bouffier,&nbsp;Alexander Kuhn,&nbsp;Gerardo Salinas","doi":"10.1002/cptc.202500050","DOIUrl":"10.1002/cptc.202500050","url":null,"abstract":"<p>Optical readouts have gained a considerable attention due to their high spatial resolution, high signal to noise ratio and fast response times. Among these, light-emitting diodes (LEDs) as optical transducers enable to encode chemical information in the current passing through the diode and as a consequence in its light emission amplitude. Recently, the synergy between the principle of bipolar electrochemistry and the optical and electric advantages of LEDs have been explored, in order to develop novel and straightforward approaches to visualize chemical information. This has been increasingly exploited in multiple applications ranging from electroanalysis to chiral recognition, dynamic systems, and multimodal imaging. This review aims to highlight the use of endogenous (thermodynamically spontaneous) and exogenous (externally driven) bipolar electrochemistry for the design of wireless optical readouts based on the operating principle of LEDs.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 9","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500050","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145111081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fluorescence Lifetime Based Probes for Water Mediated Proton Transfer and Weak Bases 基于荧光寿命的水介导质子转移和弱碱探针
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-22 DOI: 10.1002/cptc.202500183
Marko H. Nowack, Bo W. Laursen
{"title":"Fluorescence Lifetime Based Probes for Water Mediated Proton Transfer and Weak Bases","authors":"Marko H. Nowack,&nbsp;Bo W. Laursen","doi":"10.1002/cptc.202500183","DOIUrl":"https://doi.org/10.1002/cptc.202500183","url":null,"abstract":"<p>A new concept for fluorescent probes capable of reporting on the concentrations of weak bases in aqueous solution was recently reported, and suggested as a potential tool for studying cellular buffer systems and metabolite pools (Jakobsen et al., Chem Sci, 2025, 16, 7450). These probes are based on proton coupled electron transfer (PCET) quenching of a phenol substituted diazaoxatriangulenium (DAOTA<sup>+</sup>) fluorophore, promoted by the weak bases acting as proton acceptors for the phenol group. The fluorescence lifetime is reduced as function of the proton transfer (PT) rate and base concentration. Herein, we report the synthesis of a new series of related DAOTA+ probes designed to elucidate the involvement of water bridges in PT. The 5-hydroxy-3-benzoic acid substituted DAOTA<sup>+</sup> probe showcases intramolecular PT that can only happen by water bridging between the carboxylate proton acceptor and phenol donor groups. This exemplifies how the PCET based PT probes can be designed to investigate the role of Grotthuss-like water bridges in acid/base reactions. Furthermore, the negatively charged carboxylate group, through electrostatic repulsion, prohibits ground state association between the probe and negatively charged bases. These new probes showcase a further development of dynamic PCET probes for studies of PT rates in complex systems.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500183","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297496","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Semi-Automated Pipeline for Transition State Search of Molecular Photoswitches 分子光开关过渡态搜索的半自动流水线
IF 3 4区 化学
ChemPhotoChem Pub Date : 2025-07-21 DOI: 10.1002/cptc.202500126
Roman Yu. Peshkov, Jorn D. Steen, Stefano Crespi
{"title":"Semi-Automated Pipeline for Transition State Search of Molecular Photoswitches","authors":"Roman Yu. Peshkov,&nbsp;Jorn D. Steen,&nbsp;Stefano Crespi","doi":"10.1002/cptc.202500126","DOIUrl":"https://doi.org/10.1002/cptc.202500126","url":null,"abstract":"<p>In this work, a semi-automated pipeline for the transition state search of molecular switches (PiTS<sup>3</sup>) is reported, which facilitates the search, optimization, and conformational analysis of transition states of user-generated molecular structures. This tool is oriented towards the casual user interested in simulating the thermal properties of photochemical switches. Hence, the pipeline can easily read the commonly used .cdxml files as input, and leverages different established packages such as ORCA, xTB, CREST, and pysisyphus. Additional scripts are provided to combine different inputs to create libraries of compounds from chemical drawings, to explore large chemical spaces of photoswitches based on the stilbene, imine, aza-diarylethene, and norbornadiene structures.</p>","PeriodicalId":10108,"journal":{"name":"ChemPhotoChem","volume":"9 10","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cptc.202500126","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145297530","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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