Pub Date : 2025-11-25DOI: 10.1016/j.cplett.2025.142557
Chui-Zheng Sun, Lin-Yuan Chen, Ten-Ming Wu
The local structure similarity was used to compare local structures of solid-like atoms in liquid Ga with four crystalline counterparts, where liquids were generated by AIMD simulations. The solid-like atoms had partial resemblances in local structure to each crystal but more similar as β-Ga than the other threes. As a merge together of two solid-like atoms characterized by fourfold orientational symmetry and high resemblances to β-Ga, the solid-like atoms and their common neighbors had a possibility to form 2D-rhombic units proposed as a cause for the high-momentum shoulder in the static structure factor of liquid Ga near the melting point.
{"title":"Analysis of local structure similarity for liquid gallium near the melting point: partial resemblances to crystalline structures","authors":"Chui-Zheng Sun, Lin-Yuan Chen, Ten-Ming Wu","doi":"10.1016/j.cplett.2025.142557","DOIUrl":"10.1016/j.cplett.2025.142557","url":null,"abstract":"<div><div>The local structure similarity was used to compare local structures of solid-like atoms in liquid Ga with four crystalline counterparts, where liquids were generated by <em>AIMD</em> simulations. The solid-like atoms had partial resemblances in local structure to each crystal but more similar as β-Ga than the other threes. As a merge together of two solid-like atoms characterized by fourfold orientational symmetry and high resemblances to β-Ga, the solid-like atoms and their common neighbors had a possibility to form 2D-rhombic units proposed as a cause for the high-momentum shoulder in the static structure factor of liquid Ga near the melting point.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142557"},"PeriodicalIF":3.1,"publicationDate":"2025-11-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692406","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}
Pub Date : 2025-11-21DOI: 10.1016/j.cplett.2025.142542
Qixuan Du, Yang Li, Xuedong Gong, Xiaowei Wu, Hua Qian
A first-principles study was performed to explore the effect of pressure on nitrogen-rich energetic crystal 2-amino-5-azidotetrazole. The results reveal that hydrogen transferring is responsible for its possible initial decomposition under high pressure. Pressure progressively narrows band gap and boost the ability of electron transitions. Pressure induces the structural reorganization of hydrogen bond network. Pressure could increase the rigidity, which results in uneven stress distribution, thereby promoting the formation of hot spots. All IR peaks move towards high-frequency region, except for the stretching mode of NH bonds in -NH2. Our findings provide theoretical support for the safe use of energetic materials.
{"title":"Pressure-induced possible initial decomposition via hydrogen transferring for nitrogen-rich energetic crystal 2-amino-5-azidotetrazole: A first-principles study","authors":"Qixuan Du, Yang Li, Xuedong Gong, Xiaowei Wu, Hua Qian","doi":"10.1016/j.cplett.2025.142542","DOIUrl":"10.1016/j.cplett.2025.142542","url":null,"abstract":"<div><div>A first-principles study was performed to explore the effect of pressure on nitrogen-rich energetic crystal 2-amino-5-azidotetrazole. The results reveal that hydrogen transferring is responsible for its possible initial decomposition under high pressure. Pressure progressively narrows band gap and boost the ability of electron transitions. Pressure induces the structural reorganization of hydrogen bond network. Pressure could increase the rigidity, which results in uneven stress distribution, thereby promoting the formation of hot spots. All IR peaks move towards high-frequency region, except for the stretching mode of N<img>H bonds in -NH<sub>2</sub>. Our findings provide theoretical support for the safe use of energetic materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142542"},"PeriodicalIF":3.1,"publicationDate":"2025-11-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621151","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}
Scaling factors (Sfs) derived from pristine clusters are shown to be transferable for predicting the infrared spectra of molecular mixtures. The vibrational spectra of the , , , and clusters, and their HCN mixtures at different concentrations, were calculated using GFN2-xTB method. Frequency- and intensity-dependent SFs were calibrated against experimental cryogenic spectra of the pristine clusters and subsequently applied to mixtures, employing concentration-weighted factors for intermolecular regions and molecule-specific factors for intramolecular modes. The scaled spectra reproduce experiments with fidelity, establishing pristine-cluster SFs as transferable and computationally inexpensive for modeling mixtures infrared spectra, with relevance to astrophysical ice observations.
{"title":"Individual clusters as a bridge to predict IR spectra of mixtures","authors":"D.P. Freitas , F.N.N. Pansini , P.J.S.B. Caridade , A.J.C. Varandas","doi":"10.1016/j.cplett.2025.142531","DOIUrl":"10.1016/j.cplett.2025.142531","url":null,"abstract":"<div><div>Scaling factors (Sfs) derived from pristine clusters are shown to be transferable for predicting the infrared spectra of molecular mixtures. The vibrational spectra of the <figure><img></figure> , <figure><img></figure> , <figure><img></figure> , and <figure><img></figure> clusters, and their HCN mixtures at different concentrations, were calculated using GFN2-xTB method. Frequency- and intensity-dependent SFs were calibrated against experimental cryogenic spectra of the pristine clusters and subsequently applied to mixtures, employing concentration-weighted factors for intermolecular regions and molecule-specific factors for intramolecular modes. The scaled spectra reproduce experiments with fidelity, establishing pristine-cluster SFs as transferable and computationally inexpensive for modeling mixtures infrared spectra, with relevance to astrophysical ice observations.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142531"},"PeriodicalIF":3.1,"publicationDate":"2025-11-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621176","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}
Pub Date : 2025-11-19DOI: 10.1016/j.cplett.2025.142546
Jia Sun , Jinliang Li , Dongbo Guan , Xiaojie Zhai , Yi Hu
Electrochemical CO₂ reduction offers a route to convert greenhouse gases into valuable chemicals, but the hydrogen evolution reaction (HER) remains a competing challenge. This study shows that a CuAg alloy with 10 % Ag effectively suppresses HER and improves Faraday efficiency for ethylene and carbon monoxide. Amorphous structures promote HER and reduce selectivity, whereas crystalline surfaces with (111) facets, as in the annealed Cu90Ag10-A catalyst, achieve around 40 % efficiency for both C₂H₄ and CO. These findings highlight the importance of crystal structure design in enhancing CO₂ reduction performance, supporting the use of Cu-based catalysts in carbon-neutral applications.
{"title":"Systematic investigation of the impact of crystal surface structure on the electrochemical CO2 reduction performance of CuAg alloys","authors":"Jia Sun , Jinliang Li , Dongbo Guan , Xiaojie Zhai , Yi Hu","doi":"10.1016/j.cplett.2025.142546","DOIUrl":"10.1016/j.cplett.2025.142546","url":null,"abstract":"<div><div>Electrochemical CO₂ reduction offers a route to convert greenhouse gases into valuable chemicals, but the hydrogen evolution reaction (HER) remains a competing challenge. This study shows that a Cu<img>Ag alloy with 10 % Ag effectively suppresses HER and improves Faraday efficiency for ethylene and carbon monoxide. Amorphous structures promote HER and reduce selectivity, whereas crystalline surfaces with (111) facets, as in the annealed Cu<sub>90</sub>Ag<sub>10</sub>-A catalyst, achieve around 40 % efficiency for both C₂H₄ and CO. These findings highlight the importance of crystal structure design in enhancing CO₂ reduction performance, supporting the use of Cu-based catalysts in carbon-neutral applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142546"},"PeriodicalIF":3.1,"publicationDate":"2025-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577615","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}
Pub Date : 2025-11-19DOI: 10.1016/j.cplett.2025.142545
Lin Liu , Hui Chen , Jing Liu , Youliang Shen , Luliang Liao , Lingfang Qiu , Xun Xu , Jiangbo Xi , Jingjing Liu , Ping Li , Shuwang Duo
Through dual-defect engineering, a 2D/2D heterojunction composed of nitrogen-deficient-rich g-C3N4 and oxygen-deficient TiO2 (DCN/DTiO2) was successfully constructed. Comprehensive characterization reveals that the heterojunction possesses well-defined layered architecture with enhanced specific surface area, extended light absorption range, and remarkably facilitated charge carrier separation and migration. The synergistic effects between dual defects and 2D/2D interface significantly boost the photocatalytic activity. Consequently, the optimized 25 wt% DCN/DTiO2 achieves a stable hydrogen evolution rate of 2.80 mmol/g/h over 6 h and completes 93% tetracycline degradation within 60 min, providing an effective design strategy for high-performance bifunctional photocatalysts.
{"title":"2D/2D nitrogen-defect-rich g-C3N4/oxygen-deficient TiO2 heterojunction for enhanced photocatalytic H2 evolution and tetracycline degradation","authors":"Lin Liu , Hui Chen , Jing Liu , Youliang Shen , Luliang Liao , Lingfang Qiu , Xun Xu , Jiangbo Xi , Jingjing Liu , Ping Li , Shuwang Duo","doi":"10.1016/j.cplett.2025.142545","DOIUrl":"10.1016/j.cplett.2025.142545","url":null,"abstract":"<div><div>Through dual-defect engineering, a 2D/2D heterojunction composed of nitrogen-deficient-rich g-C<sub>3</sub>N<sub>4</sub> and oxygen-deficient TiO<sub>2</sub> (DCN/DTiO<sub>2</sub>) was successfully constructed. Comprehensive characterization reveals that the heterojunction possesses well-defined layered architecture with enhanced specific surface area, extended light absorption range, and remarkably facilitated charge carrier separation and migration. The synergistic effects between dual defects and 2D/2D interface significantly boost the photocatalytic activity. Consequently, the optimized 25 wt% DCN/DTiO<sub>2</sub> achieves a stable hydrogen evolution rate of 2.80 mmol/g/h over 6 h and completes 93% tetracycline degradation within 60 min, providing an effective design strategy for high-performance bifunctional photocatalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142545"},"PeriodicalIF":3.1,"publicationDate":"2025-11-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577618","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}
Pub Date : 2025-11-17DOI: 10.1016/j.cplett.2025.142537
Xian-ge Xue , Yuhang Guo , Fengxin Yan , Naimov Alisher , Jin Li
Fabry-Perot interferometer (FPI) microcavity humidity sensor based on chitosan encapsulated hollow core fiber. The sensor's humidity response characteristics have been experimentally demonstrated with the average humidity sensitivity of 0.846 nm/%RH within the humidity range of 35 % ∼ 65 % RH, with sub-range average sensitivity of 0.956 nm/%RH specifically in the 41 % ∼ 65 % RH interval. The chitosan-FPI based optical fiber humidity sensor offers the advantages of the simplified fabrication processes, compact structural configuration, cost-effectiveness, high sensitivity, and superior humidity response performance. These attributes indicate its substantial application prospects in the development of wearable biosensing systems, particularly for real-time humidity monitoring applications.
{"title":"Compact Fabry-Perot microcavity based Fiber-optic humidity sensor constructed by hollow Core Fiber and chitosan film","authors":"Xian-ge Xue , Yuhang Guo , Fengxin Yan , Naimov Alisher , Jin Li","doi":"10.1016/j.cplett.2025.142537","DOIUrl":"10.1016/j.cplett.2025.142537","url":null,"abstract":"<div><div>Fabry-Perot interferometer (FPI) microcavity humidity sensor based on chitosan encapsulated hollow core fiber. The sensor's humidity response characteristics have been experimentally demonstrated with the average humidity sensitivity of 0.846 nm/%RH within the humidity range of 35 % ∼ 65 % RH, with sub-range average sensitivity of 0.956 nm/%RH specifically in the 41 % ∼ 65 % RH interval. The chitosan-FPI based optical fiber humidity sensor offers the advantages of the simplified fabrication processes, compact structural configuration, cost-effectiveness, high sensitivity, and superior humidity response performance. These attributes indicate its substantial application prospects in the development of wearable biosensing systems, particularly for real-time humidity monitoring applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142537"},"PeriodicalIF":3.1,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577626","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}
Pub Date : 2025-11-17DOI: 10.1016/j.cplett.2025.142544
Liping Wen , Jie Han , ZhengKuai Li , Wenjie Wu , Xin Wang , Zhichao Li , Yue Xiao , Zibo Zhao , Hongyan Jiang , Tao Wang , Yurun Xie , Tiangang Yang
Singlet molecular oxygen plays a critical role in chemical and biological processes. We report the quantum-state-resolved preparation of O₂ b 1 (v = 1) in a supersonic molecular beam via a magnetic dipole transition using a tunable narrow-band optical parametric oscillator (OPO). The excited-state population was probed using (2 + 1) resonance-enhanced multiphoton ionization (REMPI) via d 1 state, with depletion measurements confirming ≥18 % excitation efficiency from the ground state. A (3 + 1) REMPI pathway via E 3 (v = 0) state was observed near 373 nm. This work provides a collision-free, quantum-state-selected O₂ source for exploring energy transfer and reaction dynamics involving electronically excited molecules.
{"title":"State-selective preparation of metastable O2 b 1Σg+ (v = 1) via a magnetic dipole transition in a supersonic molecular beam","authors":"Liping Wen , Jie Han , ZhengKuai Li , Wenjie Wu , Xin Wang , Zhichao Li , Yue Xiao , Zibo Zhao , Hongyan Jiang , Tao Wang , Yurun Xie , Tiangang Yang","doi":"10.1016/j.cplett.2025.142544","DOIUrl":"10.1016/j.cplett.2025.142544","url":null,"abstract":"<div><div>Singlet molecular oxygen plays a critical role in chemical and biological processes. We report the quantum-state-resolved preparation of O₂ b <sup>1</sup><span><math><msubsup><mi>Σ</mi><mi>g</mi><mo>+</mo></msubsup></math></span> (<em>v</em> = 1) in a supersonic molecular beam via a magnetic dipole transition using a tunable narrow-band optical parametric oscillator (OPO). The excited-state population was probed using (2 + 1) resonance-enhanced multiphoton ionization (REMPI) via d <sup>1</sup><span><math><msub><mi>Π</mi><mi>g</mi></msub></math></span> state, with depletion measurements confirming ≥18 % excitation efficiency from the ground state. A (3 + 1) REMPI pathway via E <sup>3</sup><span><math><msubsup><mi>Σ</mi><mi>u</mi><mo>−</mo></msubsup></math></span> (<em>v</em> = 0) state was observed near 373 nm. This work provides a collision-free, quantum-state-selected O₂ source for exploring energy transfer and reaction dynamics involving electronically excited molecules.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142544"},"PeriodicalIF":3.1,"publicationDate":"2025-11-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577616","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}
Pub Date : 2025-11-16DOI: 10.1016/j.cplett.2025.142543
Keitaro Kitahashi, Akimasa Fujihara
The chemical properties of the internal and surface regions of hydrogen-bonded clusters were investigated in the gas phase. In ultraviolet photodissociation spectra of binary clusters of protonated l-tryptophan with l-aspartic and l-glutamic acids at 8 K, redshifts were observed in the S1–S0 transition of l-tryptophan. During water adsorption on cluster surfaces, the number of water molecules adsorbed onto homochiral clusters (consisting of l-amino acids) was less than that onto heterochiral clusters (consisting of l- and d-amino acids). The redshift and lower hydrophilicity indicated that the intermolecular interactions inside the homochiral clusters were stronger than those in the heterochiral clusters.
{"title":"Evaluating intermolecular interactions between amino acid enantiomers by temperature-dependent ultraviolet photodissociation spectroscopy and water adsorption in the gas phase","authors":"Keitaro Kitahashi, Akimasa Fujihara","doi":"10.1016/j.cplett.2025.142543","DOIUrl":"10.1016/j.cplett.2025.142543","url":null,"abstract":"<div><div>The chemical properties of the internal and surface regions of hydrogen-bonded clusters were investigated in the gas phase. In ultraviolet photodissociation spectra of binary clusters of protonated <span>l</span>-tryptophan with <span>l</span>-aspartic and <span>l</span>-glutamic acids at 8 K, redshifts were observed in the S<sub>1</sub>–S<sub>0</sub> transition of <span>l</span>-tryptophan. During water adsorption on cluster surfaces, the number of water molecules adsorbed onto homochiral clusters (consisting of <span>l</span>-amino acids) was less than that onto heterochiral clusters (consisting of <span>l</span>- and <span>d</span>-amino acids). The redshift and lower hydrophilicity indicated that the intermolecular interactions inside the homochiral clusters were stronger than those in the heterochiral clusters.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142543"},"PeriodicalIF":3.1,"publicationDate":"2025-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577613","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}
Pub Date : 2025-11-15DOI: 10.1016/j.cplett.2025.142539
Zhen Nie , Xixi Huang , Shengtian Huang , Junbo Zhong , Dongmei Ma
In this study, Bi2WO6 with promoted photocatalytic activity was obtained by treating of Bi2WO6 with KOH. Bi2WO6 treated by KOH was characterized by surface photovoltage spectroscopy (SPS), electron paramagnetic resonance (EPR) and x-ray photoelectron spectroscopy (XPS). The results show that the separation rate of photogenerated carriers of Bi2WO6 treated by 7.5 g KOH is higher than that of the reference Bi2WO6. EPR and XPS analyses indicate that the level of oxygen vacancies (OVs) is significantly increased, which accelerates the production of ·O2−. The results of trapping experiments indicate that ·O2− performs significant role in photocatalytic destruction of rhodamine B (RhB) over Bi2WO6 treated by 7.5 g KOH, and the photocatalytic activity of Bi2WO6 treated by 7.5 g KOH is 10.83 times higher than that of the reference Bi2WO6. Treatment of Bi2WO6 by KOH provides a piratical approach to boost photocatalytic performance of Bi2WO6.
在本研究中，通过KOH处理Bi2WO6得到了具有促进光催化活性的Bi2WO6。采用表面光电压谱（SPS）、电子顺磁共振（EPR）和x射线光电子能谱（XPS）对KOH处理后的Bi2WO6进行了表征。结果表明，经7.5 g KOH处理的Bi2WO6光生载体的分离率高于参比Bi2WO6。EPR和XPS分析表明，氧空位（OVs）水平显著升高，加速了·O2−的生成。捕集实验结果表明，·O2−在7.5 g KOH处理的Bi2WO6上对罗丹明B （rhodamine B, RhB）有显著的光催化破坏作用，7.5 g KOH处理的Bi2WO6的光催化活性比参考Bi2WO6高10.83倍。KOH处理Bi2WO6提供了一种提高Bi2WO6光催化性能的方法。
{"title":"Enhanced photocatalytic activity of Bi2WO6 treated by KOH","authors":"Zhen Nie , Xixi Huang , Shengtian Huang , Junbo Zhong , Dongmei Ma","doi":"10.1016/j.cplett.2025.142539","DOIUrl":"10.1016/j.cplett.2025.142539","url":null,"abstract":"<div><div>In this study, Bi<sub>2</sub>WO<sub>6</sub> with promoted photocatalytic activity was obtained by treating of Bi<sub>2</sub>WO<sub>6</sub> with KOH. Bi<sub>2</sub>WO<sub>6</sub> treated by KOH was characterized by surface photovoltage spectroscopy (SPS), electron paramagnetic resonance (EPR) and x-ray photoelectron spectroscopy (XPS). The results show that the separation rate of photogenerated carriers of Bi<sub>2</sub>WO<sub>6</sub> treated by 7.5 g KOH is higher than that of the reference Bi<sub>2</sub>WO<sub>6</sub>. EPR and XPS analyses indicate that the level of oxygen vacancies (OVs) is significantly increased, which accelerates the production of ·O<sub>2</sub><sup>−</sup>. The results of trapping experiments indicate that ·O<sub>2</sub><sup>−</sup> performs significant role in photocatalytic destruction of rhodamine B (RhB) over Bi<sub>2</sub>WO<sub>6</sub> treated by 7.5 g KOH, and the photocatalytic activity of Bi<sub>2</sub>WO<sub>6</sub> treated by 7.5 g KOH is 10.83 times higher than that of the reference Bi<sub>2</sub>WO<sub>6</sub>. Treatment of Bi<sub>2</sub>WO<sub>6</sub> by KOH provides a piratical approach to boost photocatalytic performance of Bi<sub>2</sub>WO<sub>6</sub>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142539"},"PeriodicalIF":3.1,"publicationDate":"2025-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577619","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}
Excited-state intramolecular proton transfer (ESIPT), as a fundamental fluorescence response mechanism, has been widely applied in probe design. In this work, we investigate the effect of the various solvents (Toluene, MeCN, and DMSO) on the phototautomerization pathways and photophysical properties of NH-type 2,3-naphthalimide derivatives (Naph3a and Naph3b) synthesized by Wang et al. The quantum chemical simulations revealed the opposite solvent effects on probes. Solvent enhances H-bond strength and ESIPT efficiency in Naph3b, originating from solvent-induced changes in their electronic population distributions. Dynamic and thermodynamic analyses confirm that DMSO hinders the probe-analyte interactions, preventing Naph3b from responding.
{"title":"Molecular insights into the solvent dependence of the ESIPT and detection behavior of NH-type probes","authors":"Xiaoxue Wu, Guoqing Liu, Wei Shi, Fangyu Ren, Junfeng Wang, Yong Ding","doi":"10.1016/j.cplett.2025.142541","DOIUrl":"10.1016/j.cplett.2025.142541","url":null,"abstract":"<div><div>Excited-state intramolecular proton transfer (ESIPT), as a fundamental fluorescence response mechanism, has been widely applied in probe design. In this work, we investigate the effect of the various solvents (Toluene, MeCN, and DMSO) on the phototautomerization pathways and photophysical properties of NH-type 2,3-naphthalimide derivatives (Naph3a and Naph3b) synthesized by Wang et al. The quantum chemical simulations revealed the opposite solvent effects on probes. Solvent enhances H-bond strength and ESIPT efficiency in Naph3b, originating from solvent-induced changes in their electronic population distributions. Dynamic and thermodynamic analyses confirm that DMSO hinders the probe-analyte interactions, preventing Naph3b from responding.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142541"},"PeriodicalIF":3.1,"publicationDate":"2025-11-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145621152","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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