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A DFT study of ZnO/XN(X = Al, Ga) vdW heterostructure practiced as an encouraging photocatalyst for water splitting ZnO/XN(X = Al, Ga) vdW异质结构作为催化水分解的光催化剂的DFT研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-09 DOI: 10.1016/j.cplett.2025.142283
Guan Yongxin , Liu Zhongfang , Chen Yao , Li Huizhan , Wang Hong
{"title":"A DFT study of ZnO/XN(X = Al, Ga) vdW heterostructure practiced as an encouraging photocatalyst for water splitting","authors":"Guan Yongxin ,&nbsp;Liu Zhongfang ,&nbsp;Chen Yao ,&nbsp;Li Huizhan ,&nbsp;Wang Hong","doi":"10.1016/j.cplett.2025.142283","DOIUrl":"10.1016/j.cplett.2025.142283","url":null,"abstract":"<div><div>The electronic structure and photocatalytic properties of ZnO/XN(X = Al, Ga) vdW heterostructure were investigated based on a first-principles approach. The results show that the ZnO/XN(X = Al, Ga) vdW heterostructure is a semiconducting material with band gap values of 2.018 eV and 1.762 eV, which exhibits a staggered band structure with a built-in electric field pointing from ZnO to XN(X = Al, Ga) at the heterojunction interface. The band-edge position spans the redox potential of water, and compared with the monolayer, the ZnO/XN(X = Al, Ga) vdW heterostructure light absorption spectrum is red-shifted, showing a wider light absorption range (from visible to ultraviolet) and stronger light absorption intensity (up to the order of 10<sup>4</sup> cm<sup>−1</sup>). In addition, the band gap of ZnO/XN(X = Al, Ga) vdW can be effectively tuned by applying biaxial strain. The results indicate that the ZnO/XN(X = Al, Ga) vdW heterostructure has the potential to be a new type of efficient photolysis water catalyst.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142283"},"PeriodicalIF":2.8,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604732","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
Effect of annealing temperature on electronic structure and luminescence properties of Zn:SnO2 thin films 退火温度对Zn:SnO2薄膜电子结构和发光性能的影响
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-09 DOI: 10.1016/j.cplett.2025.142285
Mayora Varshney , Aditya Sharma , Jai Parkash , B.H. Lee , K.H. Chae , S.O. Won
{"title":"Effect of annealing temperature on electronic structure and luminescence properties of Zn:SnO2 thin films","authors":"Mayora Varshney ,&nbsp;Aditya Sharma ,&nbsp;Jai Parkash ,&nbsp;B.H. Lee ,&nbsp;K.H. Chae ,&nbsp;S.O. Won","doi":"10.1016/j.cplett.2025.142285","DOIUrl":"10.1016/j.cplett.2025.142285","url":null,"abstract":"<div><div>Connections among the metal‑oxygen octahedra distortions, electronic structure perturbation and origin of photoluminescence (PL) in aliovalent element (Zn<sup>2+</sup>) doped SnO<sub>2</sub> thin films have been investigated using the near edge X-ray absorption fine structure (NEXAFS) spectroscopy, PL spectroscopy, UV–visible absorption spectroscopy, and X-ray diffraction (XRD). The crystallite increases and the bandgap energy decreases with increasing the annealing temperature. Sn M<sub>5,4</sub> edge and Zn L<sub>3,2</sub>-edge NEXAFS spectra have confirmed the Sn<sup>4+</sup> and Zn<sup>2+</sup> ions in thin films. O K-edge NEXAFS spectra convey Sn<img>O6 distortion. Mechanistically, different oxygen vacancies (<span><math><msubsup><mi>V</mi><mi>O</mi><mn>0</mn></msubsup></math></span>, <span><math><msubsup><mi>V</mi><mi>O</mi><mrow><mo>+</mo><mn>1</mn></mrow></msubsup></math></span> and <span><math><msubsup><mi>V</mi><mi>O</mi><mrow><mo>+</mo><mn>2</mn></mrow></msubsup></math></span>) induced PL intensification has been discussed.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142285"},"PeriodicalIF":2.8,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604731","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
Comparison of monitoring gas evolution in commercial Li-ion batteries: Differential electrochemical mass spectrometry versus operando internal non-destructive gas sensors 商用锂离子电池中气体演化监测的比较：差分电化学质谱法与operando内部无损气体传感器
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-09 DOI: 10.1016/j.cplett.2025.142284
Siqi Lyu , Kai-Lun Zhang , Yaoda Xin , Na Li , Xiao-Hua Guo , Zhen Liang , Yannan Zhang , Hao-Sen Chen , Wei-Li Song
{"title":"Comparison of monitoring gas evolution in commercial Li-ion batteries: Differential electrochemical mass spectrometry versus operando internal non-destructive gas sensors","authors":"Siqi Lyu ,&nbsp;Kai-Lun Zhang ,&nbsp;Yaoda Xin ,&nbsp;Na Li ,&nbsp;Xiao-Hua Guo ,&nbsp;Zhen Liang ,&nbsp;Yannan Zhang ,&nbsp;Hao-Sen Chen ,&nbsp;Wei-Li Song","doi":"10.1016/j.cplett.2025.142284","DOIUrl":"10.1016/j.cplett.2025.142284","url":null,"abstract":"<div><div>Lithium-ion batteries (LIBs) face capacity degradation and safety risks from internal gas evolution. This study compares differential electrochemical mass spectrometry (DEMS) and in-situ non-dispersive infrared (NDIR) gas sensors for monitoring gas in graphite/NMC811 batteries. DEMS enables real-time gas detection but relies on carrier gases and causes 49.7 % capacity loss in small cells. NDIR sensors in 800 mAh pouch cells offer continuous, non-destructive monitoring with &lt;1 % capacity loss, detecting gas accumulation and consumption. NDIR proves robust for operando gas monitoring in high-capacity LIBs, aiding failure mechanism analysis and safety improvement.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142284"},"PeriodicalIF":2.8,"publicationDate":"2025-07-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144605488","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
Nitranion as intermediate in the decomposition of azides electrocatalytically synthesized. A CASSCF and CASPT2 study 以硝铵为中间体在电催化下分解合成叠氮化物。一项cascf和CASPT2研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-08 DOI: 10.1016/j.cplett.2025.142281
Juan Soto
{"title":"Nitranion as intermediate in the decomposition of azides electrocatalytically synthesized. A CASSCF and CASPT2 study","authors":"Juan Soto","doi":"10.1016/j.cplett.2025.142281","DOIUrl":"10.1016/j.cplett.2025.142281","url":null,"abstract":"<div><div>In this work, we propose that nitranion (nitrene negatively charged) is an intermediate in the decomposition of azides electrocatalytically synthesized. This assertion is based on CASSCF and CASPT2 calculations, which show that (1) the radical anion of (1-azidovinyl)benzene is energetically most stable than its neutral partner [13 kcal/mol]; (2) the azidic radical anion decomposes into nitranion and molecular nitrogen after surmounting a very low barrier [4 kcal/mol].</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142281"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596404","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
N,S/S-doped porous carbon for the sustainable recycling of palladium from waste printed circuit boards N，S/S掺杂多孔碳可持续回收废印刷电路板中的钯
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-08 DOI: 10.1016/j.cplett.2025.142280
Minghui Li , Caifang Li , Jinsong Shi , Runhan Yan , Nanfu Yan , Ting Cheng , Yaqing Weng , Haibin Huang , Hongmin Cui
{"title":"N,S/S-doped porous carbon for the sustainable recycling of palladium from waste printed circuit boards","authors":"Minghui Li ,&nbsp;Caifang Li ,&nbsp;Jinsong Shi ,&nbsp;Runhan Yan ,&nbsp;Nanfu Yan ,&nbsp;Ting Cheng ,&nbsp;Yaqing Weng ,&nbsp;Haibin Huang ,&nbsp;Hongmin Cui","doi":"10.1016/j.cplett.2025.142280","DOIUrl":"10.1016/j.cplett.2025.142280","url":null,"abstract":"<div><div>N, S co-doped porous carbon (NSC) and S-doped porous carbon (SC) were used to adsorb precious metals from WPCB leaching liquor. The adsorption of Pd<sup>2+</sup> can be described by the pseudo-second-order model, and the maximum adsorption amounts by NSC and SC reach 214.89 mg·g<sup>−1</sup> and 131.74 mg·g<sup>−1</sup>, respectively. The mechanism and coordination of Pd<sup>2+</sup> adsorption by NSC and SC were investigated by XPS and EXAFS. NSC and SC show excellent selectivity of Au<sup>3+</sup> and Pd<sup>2+</sup>, and the adsorption rate of Pd<sup>2+</sup> can reach 77 %. Using precious metals supported on porous carbons as electrocatalytic hydrogenation catalyst, NSC-Pd shows good electrocatalytic activity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142280"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588742","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
Harnessing the physical attributes of mechanical, structural and dynamical stable alkali-metal perovskite (Rb/Cs)NH6 for sustainable hydrogen storage 利用机械、结构和动力稳定的碱性金属钙钛矿（Rb/Cs）NH6的物理特性实现可持续储氢
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-08 DOI: 10.1016/j.cplett.2025.142282
Hudabia Murtaza , Ahmed B.M. Ibrahim , Quratul Ain , Abhinav Kumar , M.A. Habib , Ankit Dilipkumar Oza , Junaid Munir
{"title":"Harnessing the physical attributes of mechanical, structural and dynamical stable alkali-metal perovskite (Rb/Cs)NH6 for sustainable hydrogen storage","authors":"Hudabia Murtaza ,&nbsp;Ahmed B.M. Ibrahim ,&nbsp;Quratul Ain ,&nbsp;Abhinav Kumar ,&nbsp;M.A. Habib ,&nbsp;Ankit Dilipkumar Oza ,&nbsp;Junaid Munir","doi":"10.1016/j.cplett.2025.142282","DOIUrl":"10.1016/j.cplett.2025.142282","url":null,"abstract":"<div><div>Perovskite hydrides are considered potential contenders for hydrogen storage because of their higher energy density. They have the capacity to store a substantial amount of hydrogen by weight and volume, which is critical for energy applications. This study examines the physical properties of (Rb/Cs)NH<sub>6</sub> utilizing the density functional theory. The GGA is exercised to assess the exchange-correlation effects. The studied hydrides structural and thermal integrity is assessed via optimization plots and the formation enthalpies. The obtained elastic constants are positive that signifies the justification of Born's stability criteria. The computed mechanical traits reveal that (Rb/Cs)NH<sub>6</sub> are brittle and possess a higher ability to bear high temperatures. Electronic examination demonstrates that these materials are metallic in origin. Furthermore, an in-depth optical examination shows substantial response in the infra-red region, whereas the absorption coefficient and optical conductivity reveal that (Rb/Cs)NH<sub>6</sub> are highly responsive in the ultraviolet region. The computed gravimetric densities for RbNH<sub>6</sub> and CsNH<sub>6</sub> are obtained as 5.38 wt% and 3.78 wt%, respectively. The hydrogen storage properties signify that these hydrides show immense potential for hydrogen storage purposes and the generation of clean energy, which is align with the United States sustainable development goals.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142282"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144588826","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
A theoretical investigation on the excited-state decay and anti-kasha fluorescence of phenanthrene dithiadiazolyl radical 菲二噻二唑自由基激发态衰变和抗卡沙荧光的理论研究
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-08 DOI: 10.1016/j.cplett.2025.142279
Miao Xue , Boyun Xiao , Le Yu , Gaohong Zhai , Yibo Lei
{"title":"A theoretical investigation on the excited-state decay and anti-kasha fluorescence of phenanthrene dithiadiazolyl radical","authors":"Miao Xue ,&nbsp;Boyun Xiao ,&nbsp;Le Yu ,&nbsp;Gaohong Zhai ,&nbsp;Yibo Lei","doi":"10.1016/j.cplett.2025.142279","DOIUrl":"10.1016/j.cplett.2025.142279","url":null,"abstract":"<div><div>The phenanthrenyl dithiadiazolyl (PDTDA) radical has attracted interests as promising organic light-emitting diode materials due to its doublet spin-state nature. The high-level SDSPT2 method was utilized to elucidate the excited-state decay and competing fluorescence and non-radiative pathways of PDTDA. Following cascaded internal conversions (ICs) started from D<sub>6</sub> state, the D<sub>3</sub> intermediates could evolve into D<sub>3</sub> minimum directly or continuously relaxes to D<sub>1</sub> minimum towards phenanthrene twisting in opposite directions. At D<sub>3</sub> minimum, the anti-Kasha fluorescence is more possible, whereas IC is dominated at D<sub>1</sub> minimum. Moreover, non-radiative decay is driven by electron exchange between the phenanthrene and dithiadiazolyl rings.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142279"},"PeriodicalIF":2.8,"publicationDate":"2025-07-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144604730","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
Sustainable wood microfluidics for versatile electrochemical studies with proof-of-concept application towards environmental nitrate sensing 可持续木材微流体用于多用途电化学研究，概念验证应用于环境硝酸盐传感
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-07 DOI: 10.1016/j.cplett.2025.142278
Revati Kadolkar , Sai Kiran Mani , Tithi Prajapati , Preety Ahuja , Ali Raza , Mary McWilliams , Claire Welty , Michael Tolosa , Venkatesh Srinivasan , Sanjeev Kumar Ujjain , Govind Rao
{"title":"Sustainable wood microfluidics for versatile electrochemical studies with proof-of-concept application towards environmental nitrate sensing","authors":"Revati Kadolkar ,&nbsp;Sai Kiran Mani ,&nbsp;Tithi Prajapati ,&nbsp;Preety Ahuja ,&nbsp;Ali Raza ,&nbsp;Mary McWilliams ,&nbsp;Claire Welty ,&nbsp;Michael Tolosa ,&nbsp;Venkatesh Srinivasan ,&nbsp;Sanjeev Kumar Ujjain ,&nbsp;Govind Rao","doi":"10.1016/j.cplett.2025.142278","DOIUrl":"10.1016/j.cplett.2025.142278","url":null,"abstract":"<div><div>The adoption of single-use plastics for fabricating lab-on-chip devices used in sensors, chemical and biomedical processes is escalating into a major environmental issue. To address the global need for developing long-term sustainable solutions, we present wood microfluidics as an alternative for electrochemical sensing. The lab-on-wood-chip (LOWC) device developed in this study demonstrated (i) versatility in electrochemical applications (electropolymerization and corrosion analysis), (ii) stability under highly acidic (pH 0.5), basic (pH 14.0) and varied temperature (4°–60 °C) conditions (iii) long-term consistency in performance (&gt;12 months), and (iv) potential for on-field nitrate sensing towards environmental monitoring – in a cost-effective, simple and sustainable manner.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"876 ","pages":"Article 142278"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580543","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
Efficient detection and capture of gas molecules using a Borophene-based sensor 高效检测和捕获气体分子使用波罗芬为基础的传感器
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-07 DOI: 10.1016/j.cplett.2025.142257
Tiancheng Wang, Xiaolin Su, Longfei Guo, Qilong Cui, Fanhao Jia, Ruixue Li, Yuan Li
{"title":"Efficient detection and capture of gas molecules using a Borophene-based sensor","authors":"Tiancheng Wang,&nbsp;Xiaolin Su,&nbsp;Longfei Guo,&nbsp;Qilong Cui,&nbsp;Fanhao Jia,&nbsp;Ruixue Li,&nbsp;Yuan Li","doi":"10.1016/j.cplett.2025.142257","DOIUrl":"10.1016/j.cplett.2025.142257","url":null,"abstract":"<div><div>We investigated the adsorption behaviors of gas molecules on the borophene. We obtain the most stable adsorption configurations and explain the adsorption mechanism in terms of adsorption energies, charge transfer and band structures. Transport properties reveal that borophene is sensitive to <span><math><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mi>CO</mi></math></span> molecules with sensitivities being 0.20 and 0.25 respectively. We propose a strain modulation to optimize the sensor performance. Applying a 2% tensile strain increases sensitivity to <span><math><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> from 0.20 to 0.24. The long recovery time indicates that it is difficult for <span><math><msub><mrow><mi>O</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><mi>CO</mi></math></span> molecules to regain a free state once captured by the borophene-based sensor.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142257"},"PeriodicalIF":2.8,"publicationDate":"2025-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144580820","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
Evaluation of halide encapsulation in a cuboctahedron Cu12 cage. Structural and interaction energy in a highly coordinated cavity in the [{TpMo(μ3-S)4Cu3}4(μ12-X)]− (X = Cl−, Br−, I−) species 立方体Cu12笼中卤化物包封的评价。[{TpMo(μ3-S)4Cu3}4(μ12-X)]−(X = Cl−,Br−,I−)中高度配位腔的结构和相互作用能
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2025-07-06 DOI: 10.1016/j.cplett.2025.142254
Raul Guajardo-Maturana , Peter L. Rodríguez-Kessler , Alvaro Muñoz-Castro
{"title":"Evaluation of halide encapsulation in a cuboctahedron Cu12 cage. Structural and interaction energy in a highly coordinated cavity in the [{TpMo(μ3-S)4Cu3}4(μ12-X)]− (X = Cl−, Br−, I−) species","authors":"Raul Guajardo-Maturana ,&nbsp;Peter L. Rodríguez-Kessler ,&nbsp;Alvaro Muñoz-Castro","doi":"10.1016/j.cplett.2025.142254","DOIUrl":"10.1016/j.cplett.2025.142254","url":null,"abstract":"<div><div>Anion encapsulation is an attractive research field in supramolecular chemistry, given the crucial role of anion recognition in several issues. Here, we evaluate the nature of the anion encapsulation provided by the highly coordinating Cu<sub>12</sub>-cuboctahedron cavity characterized in the [{TpMo(μ<sub>3</sub>-S)<sub>4</sub>Cu<sub>3</sub>}<sub>4</sub>(μ<sub>12</sub>-I)]<sup>−</sup> (<strong>1</strong>I) cluster. From calculations, the series of Cl-, Br-, and I- encapsulating species were evaluated, highlighting the flexibility of the metallic cage to maximize the interaction with a main electrostatic interaction character complemented with a sizable charge transfer. Thus, using inorganic cages featuring multiple binding sites offers a versatile template for further artificial receptors for anions and other species.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"877 ","pages":"Article 142254"},"PeriodicalIF":2.8,"publicationDate":"2025-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144596405","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
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