Gerardo Salinas, Rana Nakar, Getnet Kassahun, Jochen Lang, Matthieu Raoux, Damien Thuau, Mamatimin Abbas, Eric Cloutet, Alexander Kuhn
Herein we take advantage of the photoelectric effect produced on light-emitting diodes to induce a kinetically controlled electrocatalytic polymerization of 3,4-alkoxythiophenes. Wireless polymerization was achieved by fine-tuning the irradiation time, the power density and the molecular structure of the thiophenes. A smartphone based light-driven system is introduced as a simple and low cost polymerization approach of π-conjugated films.
{"title":"Smartphone Light-Driven Electrocatalytic Polymerization of Thiophenes","authors":"Gerardo Salinas, Rana Nakar, Getnet Kassahun, Jochen Lang, Matthieu Raoux, Damien Thuau, Mamatimin Abbas, Eric Cloutet, Alexander Kuhn","doi":"10.1039/d5cp03956h","DOIUrl":"https://doi.org/10.1039/d5cp03956h","url":null,"abstract":"Herein we take advantage of the photoelectric effect produced on light-emitting diodes to induce a kinetically controlled electrocatalytic polymerization of 3,4-alkoxythiophenes. Wireless polymerization was achieved by fine-tuning the irradiation time, the power density and the molecular structure of the thiophenes. A smartphone based light-driven system is introduced as a simple and low cost polymerization approach of π-conjugated films.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"111 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145729134","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}
Water evaporation induced drying is critically important for hydrogels in open-air applications, but theoretically modelling is difficult due to the complicated intermolecular interactions and structural deformation. In this work, we construct a simplified model to describe the evaporation of water inside the hydrogel by considering the state of water in tension. We employ “negative pressure” to bridge the stretching force in water and elastic force generated by the polymer network. Combined with a constitutive equation of elasticity for hydrogels and diffusive equation, this model gives a feasible approach to calculate the saturated vapour pressure, dynamic evaporation rates and deformation of different hydrogels. The calculated results agree well with experimental results both in steady state and dynamic process for commonly used poly 2-hydroxyethyl methacrylate and polyacrylamide hydrogels with diverse components. In addition, the model predicts that, hydrogels with high modulus shows stronger ability to retain water in open environment.
{"title":"Modelling of Water Evaporation in Hydrogels Considering the State of Water in Tension","authors":"Zehua Yu, Yongshun Ren, Kang Liu","doi":"10.1039/d5cp02160j","DOIUrl":"https://doi.org/10.1039/d5cp02160j","url":null,"abstract":"Water evaporation induced drying is critically important for hydrogels in open-air applications, but theoretically modelling is difficult due to the complicated intermolecular interactions and structural deformation. In this work, we construct a simplified model to describe the evaporation of water inside the hydrogel by considering the state of water in tension. We employ “negative pressure” to bridge the stretching force in water and elastic force generated by the polymer network. Combined with a constitutive equation of elasticity for hydrogels and diffusive equation, this model gives a feasible approach to calculate the saturated vapour pressure, dynamic evaporation rates and deformation of different hydrogels. The calculated results agree well with experimental results both in steady state and dynamic process for commonly used poly 2-hydroxyethyl methacrylate and polyacrylamide hydrogels with diverse components. In addition, the model predicts that, hydrogels with high modulus shows stronger ability to retain water in open environment.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"51 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145729133","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}
Hydrated magnesium carbonates (HMCs), reaction products of carbon dioxide fixation with brucite (Mg(OH)2), exhibit unique variations in crystal structure and morphology owing to the presence of water molecules within their structures. The various crystal morphologies and dehydration reactions provide promising opportunities for the industrial use of HMCs, for example, fillers in polymer composites. This study evaluates the changes in crystal shape and structure of nesquehonite (Nq; MgCO₃·3H₂O) upon dehydration, which induces structural randomness within the Nq structure. The dehydration of Nq caused nano-cracking, including cleavage features, although the bulk crystal shape was maintained. The average cracking interval was 258 ± 155 nm. This cracking was caused by the uniaxial shrinkage of the Nq crystal structure along the a-axis, with a maximum contraction rate of 62.8% observed during dehydration. Rehydration of compounds dehydrated at 120 and 200°C, which exhibited broadened or absent Bragg peaks in their X-ray diffraction patterns, was also examined under 90% relative humidity. Nq was regenerated in both samples after approximately six days. These results indicate that the structure of Nq was maintained during dehydration. Changes in the crystal shape and structure of Nq are fundamental to the morphological control of the dehydrated compounds (magnesium carbonates) of Nq, and the reactivity of the dehydrated compounds with water.
{"title":"Origin of the nano-cracking of dehydrated nesquehonite (MgCO₃·3H₂O)","authors":"Ryo Yamane, Hiroshi Sakuma, Kenji Tamura","doi":"10.1039/d5cp02981c","DOIUrl":"https://doi.org/10.1039/d5cp02981c","url":null,"abstract":"Hydrated magnesium carbonates (HMCs), reaction products of carbon dioxide fixation with brucite (Mg(OH)<small><sub>2</sub></small>), exhibit unique variations in crystal structure and morphology owing to the presence of water molecules within their structures. The various crystal morphologies and dehydration reactions provide promising opportunities for the industrial use of HMCs, for example, fillers in polymer composites. This study evaluates the changes in crystal shape and structure of nesquehonite (Nq; MgCO₃·3H₂O) upon dehydration, which induces structural randomness within the Nq structure. The dehydration of Nq caused nano-cracking, including cleavage features, although the bulk crystal shape was maintained. The average cracking interval was 258 ± 155 nm. This cracking was caused by the uniaxial shrinkage of the Nq crystal structure along the a-axis, with a maximum contraction rate of 62.8% observed during dehydration. Rehydration of compounds dehydrated at 120 and 200°C, which exhibited broadened or absent Bragg peaks in their X-ray diffraction patterns, was also examined under 90% relative humidity. Nq was regenerated in both samples after approximately six days. These results indicate that the structure of Nq was maintained during dehydration. Changes in the crystal shape and structure of Nq are fundamental to the morphological control of the dehydrated compounds (magnesium carbonates) of Nq, and the reactivity of the dehydrated compounds with water.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"7 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145729136","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}
Maryam Mansoori Kermani, Matthew Neurock, Donald G. Truhlar
Development of supported single-site catalysts using small metal sulfide complexes could significantly help in the development of cost-effective catalytic materials to drive selective hydrogenation and hydrogenolysis. The goal of this study is to contribute to the development of metal sulfide catalysts by calculating the thermodynamics of a catalytic cyclic involving a metal organic framework functionalized by insertion of metal sulfide. Anchored metal sulfide complexes can potentially be designed with ligands with distinctly different electronic and catalytic properties for specific catalytic applications. Here we examine the hydrogenation of ethylene as a model. We use density functional theory to investigate molybdenum–sulfur complexes as active catalysts anchored on the metal-organic framework UiO-66 as a stable support. Our calculations show that the anchored complexes with more than two sulfur ligands are unfavorable for ethylene adsorption, so we study complexes with one or two sulfur ligands. Hydrogenation of the unsaturated carbon double bond requires the transfer of two hydrogen atoms, which can occur via heterolytic activation of hydrogen to form a Mo-hydride and a protonated sulfur – either by hydride transfer followed by proton transfer or via proton transfer followed by hydride transfer, and we find that both mechanisms proceed via two-state reactivity involving two spin states along the reaction path. Of the two catalysts studied in gas the phase, the MoS single-sulfur-ligand complex with lower oxidation states produces thermodynamically more favorable intermediates along the pathway for the first hydrogen transfer for both the hydride-first mechanism and the proton-first mechanism. The quantum mechanical calculations provide experimentally inaccessible partial atomic charges and geometries of the various intermediates encountered along the steps of the reaction mechanisms.
{"title":"Hydrogenation of Ethylene over a Molybdenum-Sulfur Complex Supported on UiO-66","authors":"Maryam Mansoori Kermani, Matthew Neurock, Donald G. Truhlar","doi":"10.1039/d5cp03043a","DOIUrl":"https://doi.org/10.1039/d5cp03043a","url":null,"abstract":"Development of supported single-site catalysts using small metal sulfide complexes could significantly help in the development of cost-effective catalytic materials to drive selective hydrogenation and hydrogenolysis. The goal of this study is to contribute to the development of metal sulfide catalysts by calculating the thermodynamics of a catalytic cyclic involving a metal organic framework functionalized by insertion of metal sulfide. Anchored metal sulfide complexes can potentially be designed with ligands with distinctly different electronic and catalytic properties for specific catalytic applications. Here we examine the hydrogenation of ethylene as a model. We use density functional theory to investigate molybdenum–sulfur complexes as active catalysts anchored on the metal-organic framework UiO-66 as a stable support. Our calculations show that the anchored complexes with more than two sulfur ligands are unfavorable for ethylene adsorption, so we study complexes with one or two sulfur ligands. Hydrogenation of the unsaturated carbon double bond requires the transfer of two hydrogen atoms, which can occur via heterolytic activation of hydrogen to form a Mo-hydride and a protonated sulfur – either by hydride transfer followed by proton transfer or via proton transfer followed by hydride transfer, and we find that both mechanisms proceed via two-state reactivity involving two spin states along the reaction path. Of the two catalysts studied in gas the phase, the MoS single-sulfur-ligand complex with lower oxidation states produces thermodynamically more favorable intermediates along the pathway for the first hydrogen transfer for both the hydride-first mechanism and the proton-first mechanism. The quantum mechanical calculations provide experimentally inaccessible partial atomic charges and geometries of the various intermediates encountered along the steps of the reaction mechanisms.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"12 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145752841","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}
Francesco Ferdinando Summa, Lawrence T. Scott, Riccardo Zanasi, Guglielmo Monaco
The magnetically induced current density in carboncone [1,3] and [1,5] has been determined and visualized, qualitatively in terms of maps of current, and quantitatively in terms of bond current strengths. The divergence of the isotropically averaged Lorentz force density has also been calculated. All these theoretical tools provide a coherent picture of the magnetic response of carboncones, which reveals unusual paratropic current loops located in many of the six-membered rings.
{"title":"Paratropic Ring Currents Discovered in Six-membered Rings of Conical Nanographenes: Carboncones","authors":"Francesco Ferdinando Summa, Lawrence T. Scott, Riccardo Zanasi, Guglielmo Monaco","doi":"10.1039/d5cp03021h","DOIUrl":"https://doi.org/10.1039/d5cp03021h","url":null,"abstract":"The magnetically induced current density in carboncone [1,3] and [1,5] has been determined and visualized, qualitatively in terms of maps of current, and quantitatively in terms of bond current strengths. The divergence of the isotropically averaged Lorentz force density has also been calculated. All these theoretical tools provide a coherent picture of the magnetic response of carboncones, which reveals unusual paratropic current loops located in many of the six-membered rings.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"41 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145752844","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}
Andy Zapata, Franklin Ferraro Gómez, Edison Florez, Alejandro Fabián Maldonado
Understanding the nature of the interaction between lead (II) ion, Pb$^{2+}$, and water molecules is crucial to describe the stability and chemical behaviour of structures formed during solvation, as well as the conditions that favour the coordination or hydrolysis of Pb$^{2+}$. In this work, we studied relativistic effects in the solvation process of Pb$^{2+}$ using the zeroth-order regular approximation (ZORA) Hamiltonian at both scalar (SR-ZORA) and spin-orbit (SO-ZORA) levels. We analysed the potential energy surface of the lead ion coordinated with up to eight water molecules in order to identify the motifs that can be characterized as true minima. We applied several methodologies for studying energies and interactions of the clusters, such as the energy decomposition analysis (EDA), molecular orbital analysis, the quantum theory of atoms in molecules (QTAIM), and the natural bond orbitals (NBO). The inclusion of relativity at a higher level (spin-orbit) is mandatory for solvation and binding energies calculations, changing the energetic ordering of the [Pb(H$_2$O)$_n$]$^{2+}$ clusters. We found that at least two water molecules are needed to initiate deprotonation and form the OH$^{-}$ and H$_3$O$^{+}$ pair, thereby starting the hydrolysis by Pb$^{2+}$. In addition, we examined the influence of the 6s$^2$ inert pair in the formation of holodirected and hemidirected clusters. According to the geometric parameters, the stereochemistry of the [Pb(H$_2$O)$_{2-8}$]$^{2+}$ clusters is mainly influenced by the relativistic effects stabilising the 6s$^2$ lone pair of the lead ion, removing it from the HOMO, which reduces its stereochemical activity.
{"title":"Coordination of Lead (II) in Solvated Clusters with Water [Pb(H2O)1-8 2+: Insights from Relativistic Effects, Energy Analysis, Molecular Orbitals, and Electron Density.","authors":"Andy Zapata, Franklin Ferraro Gómez, Edison Florez, Alejandro Fabián Maldonado","doi":"10.1039/d5cp03806e","DOIUrl":"https://doi.org/10.1039/d5cp03806e","url":null,"abstract":"Understanding the nature of the interaction between lead (II) ion, Pb$^{2+}$, and water molecules is crucial to describe the stability and chemical behaviour of structures formed during solvation, as well as the conditions that favour the coordination or hydrolysis of Pb$^{2+}$. In this work, we studied relativistic effects in the solvation process of Pb$^{2+}$ using the zeroth-order regular approximation (ZORA) Hamiltonian at both scalar (SR-ZORA) and spin-orbit (SO-ZORA) levels. We analysed the potential energy surface of the lead ion coordinated with up to eight water molecules in order to identify the motifs that can be characterized as true minima. We applied several methodologies for studying energies and interactions of the clusters, such as the energy decomposition analysis (EDA), molecular orbital analysis, the quantum theory of atoms in molecules (QTAIM), and the natural bond orbitals (NBO). The inclusion of relativity at a higher level (spin-orbit) is mandatory for solvation and binding energies calculations, changing the energetic ordering of the [Pb(H$_2$O)$_n$]$^{2+}$ clusters. We found that at least two water molecules are needed to initiate deprotonation and form the OH$^{-}$ and H$_3$O$^{+}$ pair, thereby starting the hydrolysis by Pb$^{2+}$. In addition, we examined the influence of the 6s$^2$ inert pair in the formation of holodirected and hemidirected clusters. According to the geometric parameters, the stereochemistry of the [Pb(H$_2$O)$_{2-8}$]$^{2+}$ clusters is mainly influenced by the relativistic effects stabilising the 6s$^2$ lone pair of the lead ion, removing it from the HOMO, which reduces its stereochemical activity.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"12 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753207","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}
Renato Olarte Hernandez, Armand Soldera, Benoît R. Champagne
The vibronic structure of electronic circular dichroism (ECD) spectra is simulated in silico using a hybrid method that encompasses ab initio time-dependent density functional theory (TD-DFT) calculations and the Doktorov quantum algorithm. As case study, the four dominant low-energy electronic excitations of the zwitterionic form of the tryptophan amino acid are characterized and their ECD spectra are simulated with and without considering partial Duschinsky rotation effects. The Duschinsky-based normal mode mixing is shown to have a small impact on the vibronic structure, demonstrating the versatility of the quantum algorithm where individual normal mode contributions to the vibronic structure of the spectrum are considered.
{"title":"Hybrid Classical-Quantum Algorithm to Simulate ECD spectra -Case Study on the Tryptophan Zwitterion in Water","authors":"Renato Olarte Hernandez, Armand Soldera, Benoît R. Champagne","doi":"10.1039/d5cp03805g","DOIUrl":"https://doi.org/10.1039/d5cp03805g","url":null,"abstract":"The vibronic structure of electronic circular dichroism (ECD) spectra is simulated in silico using a hybrid method that encompasses ab initio time-dependent density functional theory (TD-DFT) calculations and the Doktorov quantum algorithm. As case study, the four dominant low-energy electronic excitations of the zwitterionic form of the tryptophan amino acid are characterized and their ECD spectra are simulated with and without considering partial Duschinsky rotation effects. The Duschinsky-based normal mode mixing is shown to have a small impact on the vibronic structure, demonstrating the versatility of the quantum algorithm where individual normal mode contributions to the vibronic structure of the spectrum are considered.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"18 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753203","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}
Usama Arif, Wei Su, Amna Inayat, Muhammad Mohsin, Muhammad Fasih, Jiang Yue
Graphene-based tunable broadband terahertz (THz) absorbers have garnered substantial research interest; however, further investigation is still required to expand their functional capabilities and versatility across various applications. In this paper, a dual-control tunable metasurface absorber (DCTMA) is proposed employing a simple structure of graphene and vanadium dioxide (VO₂). The tunability of the DCTMA is achieved through dynamically tuning the chemical potential of graphene, while the phase transition of VO 2 facilitates a transition from broadband to dual-band absorption. The simulation results based on finitedifference time-domain (FDTD) confirm that the proposed structure exhibits excellent broadband absorption of 3.91 THz over 90% in the range of 1-10 THz, maintaining an absorption rate of over 99% within the 4.56-6.47 THz band. While switching to dual-band absorption, the absorber obtained two peaks at 2.23-3.49 THz and 7.17-8.19 THz with maximum absorptance of 97.77% and 93.3%, respectively. Furthermore, the proposed absorber exhibits polarization insensitivity to incident THz waves. The proposed DCTMA is a promising candidate for multifunctional applications, including sensing, detection, 6G wireless communication systems, and biomedical technologies.
{"title":"Switchable and tunable THz metasurface absorber with broadband and dualband absorption features","authors":"Usama Arif, Wei Su, Amna Inayat, Muhammad Mohsin, Muhammad Fasih, Jiang Yue","doi":"10.1039/d5cp04223b","DOIUrl":"https://doi.org/10.1039/d5cp04223b","url":null,"abstract":"Graphene-based tunable broadband terahertz (THz) absorbers have garnered substantial research interest; however, further investigation is still required to expand their functional capabilities and versatility across various applications. In this paper, a dual-control tunable metasurface absorber (DCTMA) is proposed employing a simple structure of graphene and vanadium dioxide (VO₂). The tunability of the DCTMA is achieved through dynamically tuning the chemical potential of graphene, while the phase transition of VO 2 facilitates a transition from broadband to dual-band absorption. The simulation results based on finitedifference time-domain (FDTD) confirm that the proposed structure exhibits excellent broadband absorption of 3.91 THz over 90% in the range of 1-10 THz, maintaining an absorption rate of over 99% within the 4.56-6.47 THz band. While switching to dual-band absorption, the absorber obtained two peaks at 2.23-3.49 THz and 7.17-8.19 THz with maximum absorptance of 97.77% and 93.3%, respectively. Furthermore, the proposed absorber exhibits polarization insensitivity to incident THz waves. The proposed DCTMA is a promising candidate for multifunctional applications, including sensing, detection, 6G wireless communication systems, and biomedical technologies.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"162 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753218","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}
Ming-Shuo Ma, Bingxin Zhu, Shihua Yu, xiaodan Zeng, Zhigang Liu
A novel coumarin base fluorescent probe was designed and synthesized for highly sensitive detection of HClO. It ingeniously integrates coumarin as the fluorophore and formamide as a HClO-specific responsive site. When exposed to HClO, it exhibited significant fluorescence decrease response characterized by rapid response time (within 1 min), high sensitivity (4.96 nM), and excellent selectivity and antiinterference performance. It successfully imaged exogenous and endogenous HClO in living cells and zebrafish. And it has also demonstrated its practicality and accuracy in actual water sample testing. All the experimental results confirm that this probe has a very broad application prospect.
{"title":"Development of a novel fluorescent probe for highly sensitive detection and visual of HClO in environmental and biological systems","authors":"Ming-Shuo Ma, Bingxin Zhu, Shihua Yu, xiaodan Zeng, Zhigang Liu","doi":"10.1039/d5cp03299g","DOIUrl":"https://doi.org/10.1039/d5cp03299g","url":null,"abstract":"A novel coumarin base fluorescent probe was designed and synthesized for highly sensitive detection of HClO. It ingeniously integrates coumarin as the fluorophore and formamide as a HClO-specific responsive site. When exposed to HClO, it exhibited significant fluorescence decrease response characterized by rapid response time (within 1 min), high sensitivity (4.96 nM), and excellent selectivity and antiinterference performance. It successfully imaged exogenous and endogenous HClO in living cells and zebrafish. And it has also demonstrated its practicality and accuracy in actual water sample testing. All the experimental results confirm that this probe has a very broad application prospect.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"1 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145753266","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}
Two-dimensional magnetic materials have garnered considerable attention in recent years owing to their interesting phenomena and potential applications in spintronic devices. In this work, we report that the 1T'α-CrTeSe monolayer, where tellurium atoms are intermittently arranged line by line within the layer, exhibits strain-tuned magnetic properties. We find that the anisotropic nearest-neighbor exchange interactions in this monolayer result in a chiral helimagnetic state. The in-plane biaxial tensile strain suppresses the antiferromagnetic direct exchange interaction and leads to a transition from helimagnetism to ferromagnetism. Its transition temperature is estimated to be about 66 K and can also be tuned to near room temperature by applying strain. Furthermore, we also demonstrate the structural stabilities and strain-tuned magnetic ordering in the CrSeS monolayer. Our study provides not only an ideal platform to explore exotic compounds but also an important opportunity to design controllable magnetic materials in low-dimensional systems.
{"title":"Strain-selected magnetic ordering in 1T'α-CrXY (X, Y = S, Se, Te) monolayers.","authors":"Deju Zhang,Yanning Zhang","doi":"10.1039/d5cp03532e","DOIUrl":"https://doi.org/10.1039/d5cp03532e","url":null,"abstract":"Two-dimensional magnetic materials have garnered considerable attention in recent years owing to their interesting phenomena and potential applications in spintronic devices. In this work, we report that the 1T'α-CrTeSe monolayer, where tellurium atoms are intermittently arranged line by line within the layer, exhibits strain-tuned magnetic properties. We find that the anisotropic nearest-neighbor exchange interactions in this monolayer result in a chiral helimagnetic state. The in-plane biaxial tensile strain suppresses the antiferromagnetic direct exchange interaction and leads to a transition from helimagnetism to ferromagnetism. Its transition temperature is estimated to be about 66 K and can also be tuned to near room temperature by applying strain. Furthermore, we also demonstrate the structural stabilities and strain-tuned magnetic ordering in the CrSeS monolayer. Our study provides not only an ideal platform to explore exotic compounds but also an important opportunity to design controllable magnetic materials in low-dimensional systems.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"31 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-12-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145718044","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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