Chemical Physics最新文献_第3页

Density functional theory study of the electronic, vibrational, thermodynamic, and detonation properties of Difurazo(3,4-h,3,4-l)-1,4,7,10,11-trioxadiazacyclotridec-10-ene 二呋喃偶氮(3,4-h,3,4 -1)-1,4,7,10,11-三恶二氮杂环三烯-10-烯的电子、振动、热力学和爆轰性质的密度泛函理论研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-07 DOI: 10.1016/j.chemphys.2026.113079

Hao Liu , Xing-Han Li , Zheng-Tang Liu , Wen-Guang Li

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Theoretical analysis of the absorption of phenol blue dye in aqueous solution: the mutual influence of hydration and excitation 苯酚蓝染料在水溶液中吸附的理论分析：水化和激发的相互影响

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-12 DOI: 10.1016/j.chemphys.2026.113089

Sofia Yakhnenko, Victor Kostjukov

{"title":"Theoretical analysis of the absorption of phenol blue dye in aqueous solution: the mutual influence of hydration and excitation","authors":"Sofia Yakhnenko, Victor Kostjukov","doi":"10.1016/j.chemphys.2026.113089","DOIUrl":"10.1016/j.chemphys.2026.113089","url":null,"abstract":"<div><div>The nonfluorescent dye phenol blue (PB) is known in fundamental physicochemical research primarily for its strong solvatochromism. The primary objective of this DFT/TD-DFT study was to elucidate the contribution of specific interactions of the dye with a highly polar solvent to its solvatochromic behavior. For this purpose, a comparative analysis of a single PB molecule and a set of its hydrated complexes was performed, in both the ground and excited states. CAM-B3LYP was selected from a set of hybrid functionals as it provided the best agreement between the calculated dipole moment in the ground state and the experimental one. Electron density shifts were analyzed for the complete photochemical cycle of PB. Their key feature turned out to be double forward and reverse charge transfers between the electron donor (dimethylamino group) and the acceptor (carbonyl group). A mutual influence of the dye's H-bond acceptors (the oxygen atom and the central nitrogen atom) was also found due to electronic cooperativity and modifications in local electrostatic potential. This limits their simultaneous hydration in the ground state. When optimizing the excited states of ten hydrate complexes stable in the ground state, two of them were destroyed. Nine of them exhibited a bathochromic shift (relative to a single hydration PB molecule) with increased intermolecular H-bonding to water in excited states. Moreover, with equal overall hydration indices, water binding to the oxygen atom produces a greater bathochromic shift than nitrogen atom hydration. It was also found that PB hydration significantly influences photoinduced distortions of its structure.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113089"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974261","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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Theoretical insights into the substituent-regulated ESIPT and TICT mechanisms for high-performance phosgene detection 取代基调控的ESIPT和TICT机制在高性能光气检测中的理论见解

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-16 DOI: 10.1016/j.chemphys.2026.113095

Hang Qu, Hongyan Mu, Tianyu Cui, Jiaan Gao, Hui Li

{"title":"Theoretical insights into the substituent-regulated ESIPT and TICT mechanisms for high-performance phosgene detection","authors":"Hang Qu, Hongyan Mu, Tianyu Cui, Jiaan Gao, Hui Li","doi":"10.1016/j.chemphys.2026.113095","DOIUrl":"10.1016/j.chemphys.2026.113095","url":null,"abstract":"<div><div>Understanding the influence of substituents on excited-state intramolecular proton transfer (ESIPT) and photoluminescence mechanisms is essential for designing advanced sensors. In this study, we used quantum chemical calculations to explore the effect of different substituents—-NH₂, <img>H, and -CN—on the ESIPT behavior and phosgene-sensing performance of benzimidazole derivatives. Our results show that the electron-donating amino group (-NH₂) enhances Keto* emission at 545.6 nm. However, upon phosgene exposure, ESIPT is suppressed in the product P1-NH₂-CO. This leads to a blue-shifted Enol* emission at 324.8 nm and a visible fluorescence color change. In contrast, the neutral (<img>H) and electron-withdrawing (-CN) substituents undergo both ESIPT and twisted intramolecular charge transfer (TICT). TICT-induced non-radiative decay reduces Keto* emission, leaving a weak Enol* fluorescence with negligible signal variation. These findings highlight the critical role of substituent electronic effects in modulating ESIPT/TICT pathways, providing valuable insights for designing high-performance phosgene detection fluorescent probes.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113095"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034833","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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The mechanism of excited-state proton transfer of 2,4,6-tris(2,4-dihydroxyphenyl)-1,3,5-triazine in dimethyl sulfoxide solution 2,4,6-三（2,4-二羟基苯基）-1,3,5-三嗪在二甲基亚砜溶液中的激发态质子转移机理

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-16 DOI: 10.1016/j.chemphys.2026.113096

Xintian Song, Zhongxin Zhang, Reyihanguli Tudi, Abulimiti Yasen, Mei Xiang, Bumaliya Abulimiti

{"title":"The mechanism of excited-state proton transfer of 2,4,6-tris(2,4-dihydroxyphenyl)-1,3,5-triazine in dimethyl sulfoxide solution","authors":"Xintian Song, Zhongxin Zhang, Reyihanguli Tudi, Abulimiti Yasen, Mei Xiang, Bumaliya Abulimiti","doi":"10.1016/j.chemphys.2026.113096","DOIUrl":"10.1016/j.chemphys.2026.113096","url":null,"abstract":"<div><div>2,4,6-Tris(2,4-dihydroxyphenyl)-1,3,5-triazine, as an ultraviolet (UV) absorber intermediate with excellent performance, holds significant application value in fields such as industrial and agricultural sun-protective coatings and medical UV-protective materials, owing to its high-efficiency UV absorption capacity, radiation protection properties, and biological activity. However, this molecule contains three potential hydrogen bond sites for proton transfer (O14-H35···N3, O22-H40···N5, O30-H45···N5), which endow its excited-state proton transfer (ESPT) behavior with a unique “synergistic/competitive” effect. Yet systematic research on the ESPT mechanism regulated by its multiple hydrogen bond sites remains unexplored. In this study, density functional theory (DFT) combined with the self-consistent field (SCF) method was employed to conduct an in-depth analysis of the molecule's structural and electronic properties, particularly the nature of hydrogen bonds. Conclusions derived from the potential energy surface scan demonstrate that the TDTA molecule can undergo a synchronous excited-state proton transfer process. This research clarifies the proton transfer law of the molecule's multiple hydrogen bond sites and provides a reliable theoretical basis for the structural design of UV-protective materials based on this molecule.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113096"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034832","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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Transition from fibrous structures to micelles of sodium 2-ketooctanoate with increasing concentration in water 随着2-酮辛酸钠在水中浓度的增加，从纤维结构过渡到胶束

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-03 DOI: 10.1016/j.chemphys.2026.113078

Huifang Xu , Song Lu , Jingya Zhang , Sijia Wang , Chenyu Zhao , Bin Liu , Yuanyuan Li

{"title":"Transition from fibrous structures to micelles of sodium 2-ketooctanoate with increasing concentration in water","authors":"Huifang Xu , Song Lu , Jingya Zhang , Sijia Wang , Chenyu Zhao , Bin Liu , Yuanyuan Li","doi":"10.1016/j.chemphys.2026.113078","DOIUrl":"10.1016/j.chemphys.2026.113078","url":null,"abstract":"<div><div>Recently, we have reported the vesicle formation and vesicle-to-micelle transition (VMT) of sodium 2-ketooctanoate, a single-tailed keto-acid salt, in water with increasing concentration. Herein, we demonstrate that, upon prolonged standing at the vesicle-forming concentration, macroscopic fibrous structures spontaneously formed. Cryogenic transmission electron microscopy, atomic force microscopy, and laser scanning confocal microscopy revealed the microscopic pathway: vesicles aggregated and evolved through elongated intermediate structures (threadlike vesicles and chains of vesicles) into long strips, which ultimately assembled into floating fibers. As concentration was increased around the critical micelle concentration (CMC), these fibers transformed into bundles of nanofibers and threadlike micelles, and finally evolved to globular micelles above the CMC. The observed multi-step aggregation behavior is driven by the dynamic coexistence and rearrangement of multiple species, notably “acid-soap” dimers. This constitutes the first report detailing the microscopic transition pathway from fibrous structures to micelles for a single-tailed keto-acid salt amphiphile in water.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113078"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145940274","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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Electrochemical CO2 reduction over BN-supported transition metal trimers: a DFT study 在bn负载的过渡金属三聚体上电化学CO2还原：DFT研究

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-13 DOI: 10.1016/j.chemphys.2026.113091

Haiyue Liao , Jia Peng , Jieyao Ruan , Xin Lian , Wenlong Guo

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Generalized additive model (GAM) for magnetized Maxwell fluid flow over a rotating disk with endothermic/exothermic chemical reactions 具有吸热/放热化学反应的磁化麦克斯韦流体在旋转圆盘上流动的广义加性模型

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2025-12-30 DOI: 10.1016/j.chemphys.2025.113076

S.A. Shehzad , F. Mustafa , A. Rauf , H.M. Imran , T. Mushtaq

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Effect of the water concentration on physical properties and ion transport of the 1-ethyl-3-methylimidazolium chloride/poly(vinylidene fluoride) system: A molecular dynamics simulation 水浓度对1-乙基-3-甲基咪唑氯/聚偏氟乙烯体系物理性质和离子传输的影响：分子动力学模拟

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-20 DOI: 10.1016/j.chemphys.2026.113097

Minghe Qu , Shenshen Li , Yan Tan , Lei Guo , Xiangyang Lin , Kai Wang , Jun Chang

{"title":"Effect of the water concentration on physical properties and ion transport of the 1-ethyl-3-methylimidazolium chloride/poly(vinylidene fluoride) system: A molecular dynamics simulation","authors":"Minghe Qu , Shenshen Li , Yan Tan , Lei Guo , Xiangyang Lin , Kai Wang , Jun Chang","doi":"10.1016/j.chemphys.2026.113097","DOIUrl":"10.1016/j.chemphys.2026.113097","url":null,"abstract":"<div><div>We used molecular dynamics simulations to study effect of the water concentration on physical properties and ion transport for the 1-ethyl-3-methylimidazolium chloride/poly(vinylidene fluoride) (EMICl/PVDF) system with 40.03 wt% of EMICl. First of all, we obtain from the pair correlation function that the local spatial structures of EMI<sup>+</sup>-Cl<sup>−</sup>, Cl<sup>−</sup>-H<sub>2</sub>O and EMI<sup>+</sup>-H<sub>2</sub>O tend to weaken, while H<sub>2</sub>O-H<sub>2</sub>O tends to increase first and then weaken. Secondly, the binding force of Cl<sup>−</sup>-EMI<sup>+</sup>, Cl<sup>−</sup>-PVDF and EMI<sup>+</sup>-PVDF gradually weaken, and ions form clusters with water molecules. The diffusion coefficients of water molecules, anions and cations gradually increase, and the transference numbers of anions and cations increase and decrease respectively, indicating that the diffusion coefficient of anions increases faster than that of cations as the water concentration increases. Finally, ideal conductivity and true ionic conductivity gradually increase; compared with anhydrous EMICl/PVDF system, ion-correlated motion is firstly larger, and then smaller.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113097"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034835","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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K2AlAgCl6: A new stable and eco-friendly double perovskite candidate for UV optoelectronic and thermoelectric devices K2AlAgCl6：一种新的稳定和环保的双钙钛矿，用于紫外光电和热电器件

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-15 DOI: 10.1016/j.chemphys.2026.113094

Muhammad Jawad , Sikander Azam , Noor ul Amin , Se-Hun Kim

{"title":"K2AlAgCl6: A new stable and eco-friendly double perovskite candidate for UV optoelectronic and thermoelectric devices","authors":"Muhammad Jawad , Sikander Azam , Noor ul Amin , Se-Hun Kim","doi":"10.1016/j.chemphys.2026.113094","DOIUrl":"10.1016/j.chemphys.2026.113094","url":null,"abstract":"<div><div>A first-principles study is performed to investigate the structural, electronic, optical, and thermoelectric properties of the lead-free double perovskite K<sub>2</sub>AlAgCl<sub>6</sub> using density functional theory. Structural optimization confirms a stable cubic phase (<em>Fm</em>3̅<em>m</em>) with a lattice constant of 10.63 Å. The negative formation energy (−2.138 eV·atom<sup>−1</sup>), tolerance factor close to unity, and elastic constants satisfying the Born criteria indicate excellent thermodynamic and mechanical stability. Phonon dispersion calculations show no imaginary frequencies, and ab-initio molecular dynamics simulations at 300 K further confirm thermal robustness. Electronic structure analysis reveals a direct band gap of 3.81 eV (mBJ), suitable for ultraviolet optoelectronic applications. Optical properties demonstrate strong UV absorption starting near 4 eV, high transparency in the visible range, and plasma-related behavior at higher photon energies. Thermoelectric calculations yield a Seebeck coefficient of 187 μV·K<sup>−1</sup> at 300 K and a power factor of 3.5 × 10<sup>11</sup> W·m<sup>−1</sup>·K<sup>−2</sup> at 800 K. These results highlight K<sub>2</sub>AlAgCl<sub>6</sub> as a promising lead-free material for UV optoelectronic applications and motivate future experimental validation.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113094"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146034831","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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Adsorption-induced electronic modulation and intermediate-mediated regulation of catalytic activity in porphyrin-based single-atom catalysts: density functional theory 基于卟啉的单原子催化剂中吸附诱导的电子调制和中间介导的催化活性调节：密度泛函理论

IF 2.4 3区化学

Chemical Physics Pub Date : 2026-05-01 Epub Date: 2026-01-14 DOI: 10.1016/j.chemphys.2026.113093

Yan Liu , HuanHuan Li , Tao Wang , Can Li

{"title":"Adsorption-induced electronic modulation and intermediate-mediated regulation of catalytic activity in porphyrin-based single-atom catalysts: density functional theory","authors":"Yan Liu , HuanHuan Li , Tao Wang , Can Li","doi":"10.1016/j.chemphys.2026.113093","DOIUrl":"10.1016/j.chemphys.2026.113093","url":null,"abstract":"<div><div>Porphyrin-based single-atom catalysts (SACs) have been widely applied in redox reactions, while the role of adsorbed intermediates in modulating their catalytic activity remains poorly understood. In this study, density functional theory calculations reveal that the adsorption of oxygen evolution/reduction reaction (OER/ORR) intermediates effectively tunes the local atomic/electronic structures of M<sub>1</sub>N<sub>4</sub>@porphyrin (M = third-period transition metals). Intermediate adsorption reduces the chemical activity of metal single-atom through electron transfer from metal to adsorbates, a trend corroborated by a consistent downshift in the d-band center. While intrinsic metal activity governs overall performance, metals such as Sc, Ti, and V exhibit excessive reactivity, whereas Zn lacks sufficient activity, limiting optimization via adsorption alone. In contrast, mid- and late-transition metals enable significant enhancement through intermediate engineering. Remarkably, Cr<sub>1</sub>N<sub>4</sub>-O achieves OER/ORR overpotentials of 212/204 mV, while Cu<sub>1</sub>N<sub>4</sub>-O exhibits 195/196 mV, and Ni<sub>1</sub>N<sub>4</sub>-O shows an OER overpotential of 196 mV. Cu<sub>1</sub>N<sub>4</sub>-OH delivers an ORR overpotential of 198 mV. This work demonstrates that catalytic performance is synergistically controlled by the adsorption-induced modulation, providing a rational design principle for high-efficiency SACs.</div></div>","PeriodicalId":272,"journal":{"name":"Chemical Physics","volume":"604 ","pages":"Article 113093"},"PeriodicalIF":2.4,"publicationDate":"2026-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146073769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0