Pub Date : 2026-01-16Epub 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":"2026-01-16","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}
High-accuracy band gap prediction is essential for screening double perovskites as candidates for next-generation solar cells. Although density functional theory (DFT) is widely used, the impact of functionals choice on band gap prediction remains unclear. In this study, we used machine learning to analyze the differences between the HSE and PBE predictions and to elucidate the underlying factors. We found that the inclusion of spin-orbit (SO) coupling contributes to band gap reduction, and that several descriptors, such as the volume per atom in the ground state and the Mendeleev number of the B-site elements, significantly influence the DFT predictions.
{"title":"Machine learning analysis of band gap difference between HSE and PBE functionals in double perovskites","authors":"Saho Kobayashi-Kajikawa , Miho Akasaka , Masanori Kaneko , Koichi Yamashita , Azusa Muraoka","doi":"10.1016/j.cplett.2025.142512","DOIUrl":"10.1016/j.cplett.2025.142512","url":null,"abstract":"<div><div>High-accuracy band gap prediction is essential for screening double perovskites as candidates for next-generation solar cells. Although density functional theory (DFT) is widely used, the impact of functionals choice on band gap prediction remains unclear. In this study, we used machine learning to analyze the differences between the HSE and PBE predictions and to elucidate the underlying factors. We found that the inclusion of spin-orbit (SO) coupling contributes to band gap reduction, and that several descriptors, such as the volume per atom in the ground state and the Mendeleev number of the B-site elements, significantly influence the DFT predictions.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142512"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145464977","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 : 2026-01-16Epub Date: 2025-11-03DOI: 10.1016/j.cplett.2025.142506
Shida Gong , Xinguang Wu , Shiying Li , Yajun Ding , Zhongliang Xiao
This investigation examines the thermocatalytic behavior of hollow Cu2O/CuO nanocomposites toward a molecular perovskite energetic material. The incorporation of hollow Cu2O/CuO nanocomposites at weight percentages of 1 %, 5 %, and 10 % consistently reduced the peak thermal decomposition temperature (Tp) compared to pure DAP-4. Specifically, the Tp values decreased by 50.70 °C, 76.98 °C, and 78.46 °C, respectively. This enhanced thermal stability was accompanied by a corresponding decrease in activation energy values, which were lower by 115.9 kJ/mol, 200.57 kJ/mol, and 209.98 kJ/mol, respectively. Base on the findings, we proposed a possible catalytic decomposition mechanism of DAP-4 mediated by hollow Cu2O/CuO nanocomposites.
{"title":"Hollow Cu2O/CuO nanocomposites via hydrothermal synthesis toward enhancing the thermal decomposition of energetic molecular perovskite","authors":"Shida Gong , Xinguang Wu , Shiying Li , Yajun Ding , Zhongliang Xiao","doi":"10.1016/j.cplett.2025.142506","DOIUrl":"10.1016/j.cplett.2025.142506","url":null,"abstract":"<div><div>This investigation examines the thermocatalytic behavior of hollow Cu<sub>2</sub>O/CuO nanocomposites toward a molecular perovskite energetic material. The incorporation of hollow Cu<sub>2</sub>O/CuO nanocomposites at weight percentages of 1 %, 5 %, and 10 % consistently reduced the peak thermal decomposition temperature (<em>T</em><sub>p</sub>) compared to pure DAP-4. Specifically, the <em>T</em><sub>p</sub> values decreased by 50.70 °C, 76.98 °C, and 78.46 °C, respectively. This enhanced thermal stability was accompanied by a corresponding decrease in activation energy values, which were lower by 115.9 kJ/mol, 200.57 kJ/mol, and 209.98 kJ/mol, respectively. Base on the findings, we proposed a possible catalytic decomposition mechanism of DAP-4 mediated by hollow Cu<sub>2</sub>O/CuO nanocomposites.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142506"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145442444","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}
In this work, DFT and ab initio molecular dynamics are used to offer a thorough first-principles study of the structural, electronic, thermal, and optical properties of the lead-free double perovskite CsPdBr. Excellent mechanical, thermal, dynamic, and energy stability are displayed by the compound. Cs-Br and Pd-Br exhibit mixed ionic–covalent bonding, according to Bader charge analysis. A direct band gap of 0.8 eV (GGA) and 1.95 eV (HSE06) is found using electronic calculations. While optical studies show excellent visible and ultraviolet responses, thermal analysis points to high lattice thermal conductivity, validating the potential of CsPdBr for next-generation optoelectronic and nanotechnological applications.
在这项工作中，使用DFT和从头算分子动力学对无铅双钙钛矿Cs2PdBr6的结构、电子、热学和光学性质进行了彻底的第一性原理研究。该化合物具有优异的机械、热、动力和能量稳定性。根据Bader电荷分析，Cs-Br和Pd-Br表现出混合离子共价键。通过电子计算发现直接带隙为0.8 eV （GGA）和1.95 eV （HSE06）。虽然光学研究显示出优异的可见光和紫外响应，但热分析指出了高晶格导热性，验证了Cs2PdBr6在下一代光电和纳米技术应用中的潜力。
{"title":"High thermal conductivity of the double perovskite semiconductor Cs2PdBr6: An examination of stability, phononic, thermal, and optical properties employing DFT and AIMD simulations under HSE06","authors":"Bashdar Rahman Pirot , Yousif Hussein Azeez , Nzar Rauf Abdullah , Chi-Shung Tang , Vidar Gudmundsson","doi":"10.1016/j.cplett.2025.142534","DOIUrl":"10.1016/j.cplett.2025.142534","url":null,"abstract":"<div><div>In this work, DFT and ab initio molecular dynamics are used to offer a thorough first-principles study of the structural, electronic, thermal, and optical properties of the lead-free double perovskite Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>PdBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span>. Excellent mechanical, thermal, dynamic, and energy stability are displayed by the compound. Cs-Br and Pd-Br exhibit mixed ionic–covalent bonding, according to Bader charge analysis. A direct band gap of 0.8 eV (GGA) and 1.95 eV (HSE06) is found using electronic calculations. While optical studies show excellent visible and ultraviolet responses, thermal analysis points to high lattice thermal conductivity, validating the potential of Cs<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>PdBr<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> for next-generation optoelectronic and nanotechnological applications.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142534"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527248","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 : 2026-01-16Epub Date: 2025-11-08DOI: 10.1016/j.cplett.2025.142527
Muhammad Irfan , Fatma A. Ibrahim , Mohamed S. Hamdy , Abdullah Almohammedi , Emad.M. Ahmed , Hesham M.H. Zakaly
Density functional theory (DFT) calculations reveal that yttrium-decorated C₃P₄ nanotubes are a premier hydrogen storage medium, exhibiting an optimal adsorption and high gravimetric capacity. Yttrium anchors robustly via Y-3d/P-2p orbital hybridization, exhibiting 4.10 eV diffusion barrier that prevents clustering. Each Y site adsorbs multiple H₂ molecules, achieving a 7.1 wt% gravimetric capacity. The optimal average adsorption energy of −0.25 eV/H₂, by Kubas interactions involving Y-3d to H-1 s charge transfer, ensures reversible storage. A desorption temperature of 220 K indicates efficient release ambient conditions. This system integrates high capacity, thermal stability, and favorable kinetics for practical application.
{"title":"Achieving 7.1 wt% H₂ storage with optimal binding energy via yttrium anchoring on C₃P₄: A first-principles investigation","authors":"Muhammad Irfan , Fatma A. Ibrahim , Mohamed S. Hamdy , Abdullah Almohammedi , Emad.M. Ahmed , Hesham M.H. Zakaly","doi":"10.1016/j.cplett.2025.142527","DOIUrl":"10.1016/j.cplett.2025.142527","url":null,"abstract":"<div><div>Density functional theory (DFT) calculations reveal that yttrium-decorated C₃P₄ nanotubes are a premier hydrogen storage medium, exhibiting an optimal adsorption and high gravimetric capacity. Yttrium anchors robustly via Y-3d/P-2p orbital hybridization, exhibiting 4.10 eV diffusion barrier that prevents clustering. Each Y site adsorbs multiple H₂ molecules, achieving a 7.1 wt% gravimetric capacity. The optimal average adsorption energy of −0.25 eV/H₂, by Kubas interactions involving Y-3d to H-1 s charge transfer, ensures reversible storage. A desorption temperature of 220 K indicates efficient release ambient conditions. This system integrates high capacity, thermal stability, and favorable kinetics for practical application.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142527"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527249","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 : 2026-01-16Epub 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":"2026-01-16","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 : 2026-01-16Epub Date: 2025-11-13DOI: 10.1016/j.cplett.2025.142532
Yu-Heng Peng , Ming-Yu Li , Chun-Yaung Lu , Chia-Chun Chou
We present a moving-boundary truncated-grid approach for integrating the time-dependent Schrödinger equation in collinear triatomic reactive scattering (H + H, F + H). The grid is pruned by density and gradient criteria, boundary values are extrapolated in the logarithmic amplitude, and propagation proceeds on a compact, time-varying set. Relative to full-grid baselines, this method delivers smooth, small relative- errors, preserves transmission probabilities and significant interference features, and uses far fewer grid points, achieving up to 1.56-fold shorter wall time. The comparisons with the FG benchmarks in the state-specific energy-resolved probabilities further accentuate the excellent performance of our TG method for practical applications. Computational results demonstrate that this method provides accurate and economical wave packet propagation for reactive scattering.
我们提出了一种移动边界截断网格方法来积分共线三原子反应散射（H + H2, F + H2）中随时间变化的Schrödinger方程。网格由密度和梯度准则修剪，边界值在对数振幅中外推，并在紧凑的时变集合上传播。与全网格基线相比，该方法提供了平滑、较小的相对l2误差，保留了传输概率和显著的干扰特征，并且使用了更少的网格点，将壁时间缩短了1.56倍。在特定状态的能量分解概率上与FG基准的比较进一步强调了我们的TG方法在实际应用中的优异性能。计算结果表明，该方法对反应散射具有准确、经济的波包传播效果。
{"title":"Moving boundary truncated grid method for collinear triatomic reaction dynamics","authors":"Yu-Heng Peng , Ming-Yu Li , Chun-Yaung Lu , Chia-Chun Chou","doi":"10.1016/j.cplett.2025.142532","DOIUrl":"10.1016/j.cplett.2025.142532","url":null,"abstract":"<div><div>We present a moving-boundary truncated-grid approach for integrating the time-dependent Schrödinger equation in collinear triatomic reactive scattering (H + H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, F + H<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>). The grid is pruned by density and gradient criteria, boundary values are extrapolated in the logarithmic amplitude, and propagation proceeds on a compact, time-varying set. Relative to full-grid baselines, this method delivers smooth, small relative-<span><math><msub><mrow><mi>L</mi></mrow><mrow><mn>2</mn></mrow></msub></math></span> errors, preserves transmission probabilities and significant interference features, and uses far fewer grid points, achieving up to 1.56-fold shorter wall time. The comparisons with the FG benchmarks in the state-specific energy-resolved probabilities further accentuate the excellent performance of our TG method for practical applications. Computational results demonstrate that this method provides accurate and economical wave packet propagation for reactive scattering.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142532"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145577625","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 : 2026-01-16Epub 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":"2026-01-16","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 : 2026-01-16Epub Date: 2025-11-09DOI: 10.1016/j.cplett.2025.142526
Hua Han , Yongjin Peng , Yuling Liu
This study investigated the sensing mechanisms of fluorescent probes CM-PhSH and CM-Ratio-PhSH for thiophenol (PhSH) using theoretical calculations. Average local ionization energy (ALIE) analysis identified unsaturated CC bonds as the primary recognition sites. Time-dependent density functional theory (TD-DFT) simulations revealed that CM-PhSH underwent intramolecular charge transfer (ICT) during excitation, but non-radiative decay via S₁–T2–T₁–S₀ transitions suppresses fluorescence. Electron localization function (ELF) and induced current analyses confirm the role of nitro group π-electrons in altering optical properties. The theoretical results align with experimental data, providing a mechanistic understanding of probe performance, guided the design of next-generation ratio-based sensors.
{"title":"Theoretical mechanistic insights into a ratiometric fluorescent probes for thiophenol detection","authors":"Hua Han , Yongjin Peng , Yuling Liu","doi":"10.1016/j.cplett.2025.142526","DOIUrl":"10.1016/j.cplett.2025.142526","url":null,"abstract":"<div><div>This study investigated the sensing mechanisms of fluorescent probes CM-PhSH and CM-Ratio-PhSH for thiophenol (PhSH) using theoretical calculations. Average local ionization energy (ALIE) analysis identified unsaturated C<img>C bonds as the primary recognition sites. Time-dependent density functional theory (TD-DFT) simulations revealed that CM-PhSH underwent intramolecular charge transfer (ICT) during excitation, but non-radiative decay via S₁–T<sub>2</sub>–T₁–S₀ transitions suppresses fluorescence. Electron localization function (ELF) and induced current analyses confirm the role of nitro group π-electrons in altering optical properties. The theoretical results align with experimental data, providing a mechanistic understanding of probe performance, guided the design of next-generation ratio-based sensors.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142526"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527247","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 : 2026-01-16Epub Date: 2025-11-08DOI: 10.1016/j.cplett.2025.142515
Barbara Keresztes , Sándor Góbi , István Pál Csonka , Gopi Ragupathy , Anita Schneiker , Gábor Bazsó , György Tarczay
The astrochemically relevant SiH4 + reaction was investigated using the para-H2 matrix-isolation technique. The experimental results demonstrated that SiH4 (silane) reacts with atoms under conditions of astrochemical interest, forming H3 (silyl) and H2 (silylene) radicals. Subsequent recombination of these radicals resulted in the formation of Si2H6 (disilane), Si2H4 (disilene), and Si3H8 (trisilane). The detection of these oligomeric species is significant, as their further polymerization and reaction with other compounds can produce various non-volatile Si-containing materials which could contribute to the formation of dust grains, which are key components of the interstellar medium.
{"title":"A viable initiation step in the formation of Si-containing chains: The SiH4 + H reaction","authors":"Barbara Keresztes , Sándor Góbi , István Pál Csonka , Gopi Ragupathy , Anita Schneiker , Gábor Bazsó , György Tarczay","doi":"10.1016/j.cplett.2025.142515","DOIUrl":"10.1016/j.cplett.2025.142515","url":null,"abstract":"<div><div>The astrochemically relevant SiH<sub>4</sub> + <figure><img></figure> reaction was investigated using the <em>para</em>-H<sub>2</sub> matrix-isolation technique. The experimental results demonstrated that SiH<sub>4</sub> (silane) reacts with <figure><img></figure> atoms under conditions of astrochemical interest, forming <figure><img></figure> H<sub>3</sub> (silyl) and <figure><img></figure> H<sub>2</sub> (silylene) radicals. Subsequent recombination of these radicals resulted in the formation of Si<sub>2</sub>H<sub>6</sub> (disilane), Si<sub>2</sub>H<sub>4</sub> (disilene), and Si<sub>3</sub>H<sub>8</sub> (trisilane). The detection of these oligomeric species is significant, as their further polymerization and reaction with other compounds can produce various non-volatile Si-containing materials which could contribute to the formation of dust grains, which are key components of the interstellar medium.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"883 ","pages":"Article 142515"},"PeriodicalIF":3.1,"publicationDate":"2026-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145527253","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}
扫码关注我们
求助内容：
应助结果提醒方式：
京公网安备 11010802042870号