Pub Date : 2025-12-04DOI: 10.1016/j.cplett.2025.142593
Ying Gao , Yan-Chun Liu , Yong Wu
We propose a design strategy for Blatter radical derivatives showing SOMO–HOMO inversion (SHI). Starting from a planar Blatter analogue, derivatives (1–6_R) with various substituents (Cz, DPL, PT, PPTA) were investigated using density functional theory. SHI occurs only in selected systems, such as 2–5_PT, where SOMO and HOMO become nearly degenerate. Further tuning shows that only –N(CH3)2 on the PT group induces SHI, yielding pronounced SOMO–HOMO gaps. These findings indicate that PT and –N(CH3)2 can be strategically employed to develop SHI-type Blatter radical derivatives for organic optoelectronics.
{"title":"SOMO-HOMO inversion in Blatter radical derivatives via substituent functionalization","authors":"Ying Gao , Yan-Chun Liu , Yong Wu","doi":"10.1016/j.cplett.2025.142593","DOIUrl":"10.1016/j.cplett.2025.142593","url":null,"abstract":"<div><div>We propose a design strategy for Blatter radical derivatives showing SOMO–HOMO inversion (SHI). Starting from a planar Blatter analogue, derivatives (1–6_R) with various substituents (Cz, DPL, PT, PPTA) were investigated using density functional theory. SHI occurs only in selected systems, such as 2–5_PT, where SOMO and HOMO become nearly degenerate. Further tuning shows that only –N(CH<sub>3</sub>)<sub>2</sub> on the PT group induces SHI, yielding pronounced SOMO–HOMO gaps. These findings indicate that PT and –N(CH<sub>3</sub>)<sub>2</sub> can be strategically employed to develop SHI-type Blatter radical derivatives for organic optoelectronics.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142593"},"PeriodicalIF":3.1,"publicationDate":"2025-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692404","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}
The the potential applications of graphene (GN) and β12 borophene nanosheets as effective sensors for SEs—estrone (E1), 17β-estradiol (E2), and estriol (E3)—were investigated employing density functional theory method. The Eads results indicated that GN and β12 nanosheets had a greater adsorption affinity toward E3 molecule than E1 and E2, with Eads values of −25.21 and −25.33 kcal/mol for E3⋯T@GN and E3⋯T3@β12 complexes, respectively. Bader charge findings affirmed the validity of the adsorption process of SE molecules on the GN and β12 nanosheets. These findings provide critical insights into the efficacy of GN and β12 nanosheets as sensing materials for steroid estrogens.
{"title":"Adsorption behavior of steroid estrogens on graphene and borophene nanosheets as potential sensors: A DFT investigation","authors":"Amna H.M. Mahmoud , Gamal A.H. Mekhemer , Tamer Shoeib , Shahzeb Khan , Khalid Elfaki Ibrahim , Mahmoud A.A. Ibrahim","doi":"10.1016/j.cplett.2025.142595","DOIUrl":"10.1016/j.cplett.2025.142595","url":null,"abstract":"<div><div>The the potential applications of graphene (GN) and <em>β</em><sub>12</sub> borophene nanosheets as effective sensors for SEs—estrone (E1), 17<em>β</em>-estradiol (E2), and estriol (E3)—were investigated employing density functional theory method. The <em>E</em><sub>ads</sub> results indicated that GN and <em>β</em><sub>12</sub> nanosheets had a greater adsorption affinity toward E3 molecule than E1 and E2, with <em>E</em><sub>ads</sub> values of −25.21 and −25.33 kcal/mol for E3⋯T@GN and E3⋯T3@<em>β</em><sub>12</sub> complexes, respectively. Bader charge findings affirmed the validity of the adsorption process of SE molecules on the GN and <em>β</em><sub>12</sub> nanosheets. These findings provide critical insights into the efficacy of GN and <em>β</em><sub>12</sub> nanosheets as sensing materials for steroid estrogens.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142595"},"PeriodicalIF":3.1,"publicationDate":"2025-12-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748912","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 : 2025-12-02DOI: 10.1016/j.cplett.2025.142568
Gen Li , Chen Jiang , Zhongcheng Ma , Xiaoting Deng
Prompted by lessening the environment impact of sulfur hexafluoride, fluorinated porous polymers exhibit excellent fluorine-containing special gases adsorption. Herein, “one-pot” preparation (A0 + B1) of methoxyl group rich nanoporous organic polymer (FNOP-OCH3) from 1,3,5-triphenylbenzene (TPB) with 2,2,2-trifluoro-2′,4′-dimethoxyacetophenone (TDA) catalyzed by liquid organic acids. The FNOP-OCH3 possesses BET surface areas of 716 m2 g−1, as well as pore volume of 0.7 cm3 g−1. Ideal adsorbed solution theory (IAST) investigation shows that the FNOP-OCH3 can effectively separate SF6 gas over N2 with SF6/N2 selectivity up to 62.4 due to strong interaction of polymer toward SF6 and molecule sieving effect.
{"title":"Fluorinated nanoporous organic polymer with pendant methoxyl groups for effective greenhouse gas sulfur hexafluoride separation","authors":"Gen Li , Chen Jiang , Zhongcheng Ma , Xiaoting Deng","doi":"10.1016/j.cplett.2025.142568","DOIUrl":"10.1016/j.cplett.2025.142568","url":null,"abstract":"<div><div>Prompted by lessening the environment impact of sulfur hexafluoride, fluorinated porous polymers exhibit excellent fluorine-containing special gases adsorption. Herein, “one-pot” preparation (A0 + B1) of methoxyl group rich nanoporous organic polymer (FNOP-OCH<sub>3</sub>) from 1,3,5-triphenylbenzene (TPB) with 2,2,2-trifluoro-2′,4′-dimethoxyacetophenone (TDA) catalyzed by liquid organic acids. The FNOP-OCH<sub>3</sub> possesses BET surface areas of 716 m<sup>2</sup> g<sup>−1</sup>, as well as pore volume of 0.7 cm<sup>3</sup> g<sup>−1</sup><em>.</em> Ideal adsorbed solution theory (IAST) investigation shows that the FNOP-OCH<sub>3</sub> can effectively separate SF<sub>6</sub> gas over N<sub>2</sub> with SF<sub>6</sub>/N<sub>2</sub> selectivity up to 62.4 due to strong interaction of polymer toward SF<sub>6</sub> and molecule sieving effect.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142568"},"PeriodicalIF":3.1,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145748911","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 : 2025-12-02DOI: 10.1016/j.cplett.2025.142563
Xiaowei Wu , Yang Li , Jinchao Ma , Hua Qian
The effect of high pressure on highly energetic and extremely sensitive nitrogen-rich energetic crystal 2,2′-azobis (5-azidotetrazole) with the highest nitrogen content of over 90 % was conducted by a first-principles study. The results show that high pressure could induce the performance tuning. Across the pressure range, high pressure can broaden band gap by 0.001–0.116 eV, enhance intermolecular interactions, strengthen blue shift by 53–112 cm−1, and improve mechanical properties of elastic modulus by 6–78 GPa. Our work reveals that high pressure could effectively induce performance tuning of high-energy high-sensitivity nitrogen-rich crystal, which provides basic understandings in the development of high-energy low-sensitivity materials.
{"title":"High pressure-induced performance tuning for highly energetic and extremely sensitive 2,2′-Azobis(5-azidotetrazole) with the highest nitrogen content of over 90 %","authors":"Xiaowei Wu , Yang Li , Jinchao Ma , Hua Qian","doi":"10.1016/j.cplett.2025.142563","DOIUrl":"10.1016/j.cplett.2025.142563","url":null,"abstract":"<div><div>The effect of high pressure on highly energetic and extremely sensitive nitrogen-rich energetic crystal 2,2′-azobis (5-azidotetrazole) with the highest nitrogen content of over 90 % was conducted by a first-principles study. The results show that high pressure could induce the performance tuning. Across the pressure range, high pressure can broaden band gap by 0.001–0.116 eV, enhance intermolecular interactions, strengthen blue shift by 53–112 cm<sup>−1</sup>, and improve mechanical properties of elastic modulus by 6–78 GPa. Our work reveals that high pressure could effectively induce performance tuning of high-energy high-sensitivity nitrogen-rich crystal, which provides basic understandings in the development of high-energy low-sensitivity materials.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142563"},"PeriodicalIF":3.1,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691822","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 : 2025-12-02DOI: 10.1016/j.cplett.2025.142594
Yao Xiao, Jiaming Wang, Weiwei Yu
The elliptical polarization characteristics of high-order harmonic generation (HHG) are of great significance for the investigation of molecular dynamics and the development of new extreme ultraviolet light sources. In this work, the ellipticity of the HCN molecule HHG under different laser polarization angles is investigated using time-dependent density functional theory (TDDFT). The results indicate that the laser polarization angles can effectively control the ellipticity of HHG. When the laser polarization angles deviates from the molecular axis, the ellipticity of the HHG exhibits an asymmetric distribution. The analysis indicates that the physical mechanism by which the laser polarization angle regulates the ellipticity of high-order harmonics can be attributed to the switching of electron recombination trajectories under different laser polarization angles. The asymmetry of the molecular orbital electron density distribution directly affects the relative intensities of high-order harmonics parallel and perpendicular to the molecular axis, thereby achieving effective control of the elliptical polarization angles. This research provides new insights into the polarization property control of HHG in polar molecules under strong fields.
{"title":"Modulation of ellipticity in HCN molecular high-order harmonic generation through laser polarization angles","authors":"Yao Xiao, Jiaming Wang, Weiwei Yu","doi":"10.1016/j.cplett.2025.142594","DOIUrl":"10.1016/j.cplett.2025.142594","url":null,"abstract":"<div><div>The elliptical polarization characteristics of high-order harmonic generation (HHG) are of great significance for the investigation of molecular dynamics and the development of new extreme ultraviolet light sources. In this work, the ellipticity of the HCN molecule HHG under different laser polarization angles is investigated using time-dependent density functional theory (TDDFT). The results indicate that the laser polarization angles can effectively control the ellipticity of HHG. When the laser polarization angles deviates from the molecular axis, the ellipticity of the HHG exhibits an asymmetric distribution. The analysis indicates that the physical mechanism by which the laser polarization angle regulates the ellipticity of high-order harmonics can be attributed to the switching of electron recombination trajectories under different laser polarization angles. The asymmetry of the molecular orbital electron density distribution directly affects the relative intensities of high-order harmonics parallel and perpendicular to the molecular axis, thereby achieving effective control of the elliptical polarization angles. This research provides new insights into the polarization property control of HHG in polar molecules under strong fields.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142594"},"PeriodicalIF":3.1,"publicationDate":"2025-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692408","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 : 2025-11-29DOI: 10.1016/j.cplett.2025.142567
Zhao Liu , Ting He , Huizhen Huang , Hai Xu , Xichuan Liu , Yi Jiang
Ag-doped cobalt oxide (CoOx) nanocatalysts were synthesized using citric acid complexation with 1,3-propanediol (PDO) solvent system for catalytic combustion of propane. The catalyst designated as 1AgCo-PDO, containing 1 % Ag, achieves optimal low-temperature catalytic activity with a T90 of 218 °C, surpassing the undoped CoOx catalyst. This enhanced activity results from the optimal Ag content, which endows 1AgCo-PDO with the weakest CoO bond strength of CoO4, the highest molar ratio of Co2+/Co3+ (1.41) and Oads/Olatt (1.64), excellent oxygen species activity, abundant oxygen vacancies, and the strongest redox capacity. These findings highlight the potential of these materials as alternative noble metal catalysts.
{"title":"Boosting propane combustion over Ag-CoOx nanocatalysts: Structure – activity insights","authors":"Zhao Liu , Ting He , Huizhen Huang , Hai Xu , Xichuan Liu , Yi Jiang","doi":"10.1016/j.cplett.2025.142567","DOIUrl":"10.1016/j.cplett.2025.142567","url":null,"abstract":"<div><div>Ag-doped cobalt oxide (CoO<sub>x</sub>) nanocatalysts were synthesized using citric acid complexation with 1,3-propanediol (PDO) solvent system for catalytic combustion of propane. The catalyst designated as 1AgCo-PDO, containing 1 % Ag, achieves optimal low-temperature catalytic activity with a T<sub>90</sub> of 218 °C, surpassing the undoped CoO<sub>x</sub> catalyst. This enhanced activity results from the optimal Ag content, which endows 1AgCo-PDO with the weakest Co<img>O bond strength of CoO<sub>4</sub>, the highest molar ratio of Co<sup>2+</sup>/Co<sup>3+</sup> (1.41) and O<sub>ads</sub>/O<sub>latt</sub> (1.64), excellent oxygen species activity, abundant oxygen vacancies, and the strongest redox capacity. These findings highlight the potential of these materials as alternative noble metal catalysts.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142567"},"PeriodicalIF":3.1,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691823","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 : 2025-11-29DOI: 10.1016/j.cplett.2025.142559
Qing Miao Nie, Changchao Wang, Naibo Chen, Bin Lv, Chaojun Tang, Bo Yan
Molecular dynamics simulations were conducted to investigate the self-assembly behaviors of rubrene-methanol solutions on silicon substrates patterned with gold electrodes. The influence of electrode height and substrate temperature on the self-assembly growth of rubrene films was analyzed. The results reveal that lower electrodes promote uniform thin-film growth on electrode tops, while higher electrodes favor rubrene aggregation at electrode gaps. Substrate temperature impacts the uniformity of film: excessively high temperatures lead to rapid solvent evaporation and non-uniform diffusion of rubrene molecules. These findings align with experimental observations and provide theoretical insights for optimizing the fabrication of high-quality organic semiconductor thin films.
{"title":"Molecular dynamics study of rubrene thin-film self-assembly growth via solvent evaporation","authors":"Qing Miao Nie, Changchao Wang, Naibo Chen, Bin Lv, Chaojun Tang, Bo Yan","doi":"10.1016/j.cplett.2025.142559","DOIUrl":"10.1016/j.cplett.2025.142559","url":null,"abstract":"<div><div>Molecular dynamics simulations were conducted to investigate the self-assembly behaviors of rubrene-methanol solutions on silicon substrates patterned with gold electrodes. The influence of electrode height and substrate temperature on the self-assembly growth of rubrene films was analyzed. The results reveal that lower electrodes promote uniform thin-film growth on electrode tops, while higher electrodes favor rubrene aggregation at electrode gaps. Substrate temperature impacts the uniformity of film: excessively high temperatures lead to rapid solvent evaporation and non-uniform diffusion of rubrene molecules. These findings align with experimental observations and provide theoretical insights for optimizing the fabrication of high-quality organic semiconductor thin films.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142559"},"PeriodicalIF":3.1,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145691824","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 : 2025-11-29DOI: 10.1016/j.cplett.2025.142586
Anwar Ali , Ismail Shahid , Iqtidar Ahmad , Lijuan Xiang , Nayab Arif , Muhammad Younis , Yu-Jia Zeng
This work investigates the electronic structure and thermoelectric characteristics of the ferroelectric Janus single-layer In2SSeTe, using first-principles calculations and Boltzmann transport theory. The single-layer In2SSeTe exhibits a band gap of 2.28 eV, as calculated using the HSE06 functional. Remarkably, it possesses ultra-low lattice thermal conductivity (up to 0.4 WK−1 m−1) and a high Seebeck coefficient (up to 2905 μVK−1). The computed figure of merit is approximately 4.2 at 700 K. Furthermore, it achieves conversion and refrigeration efficiencies of 24 % and 25.7 % of the Carnot limit at 300 K, which underscores its potential for next-generation cooling devices.
{"title":"2D ferroelectric In2SSeTe with low lattice thermal conductivity and high Seebeck coefficient: A promising thermoelectric material","authors":"Anwar Ali , Ismail Shahid , Iqtidar Ahmad , Lijuan Xiang , Nayab Arif , Muhammad Younis , Yu-Jia Zeng","doi":"10.1016/j.cplett.2025.142586","DOIUrl":"10.1016/j.cplett.2025.142586","url":null,"abstract":"<div><div>This work investigates the electronic structure and thermoelectric characteristics of the ferroelectric Janus single-layer In<sub>2</sub>SSeTe, using first-principles calculations and Boltzmann transport theory. The single-layer In<sub>2</sub>SSeTe exhibits a band gap of 2.28 eV, as calculated using the HSE06 functional. Remarkably, it possesses ultra-low lattice thermal conductivity (up to 0.4 WK<sup>−1</sup> m<sup>−1</sup>) and a high Seebeck coefficient (up to 2905 μVK<sup>−1</sup>). The computed figure of merit is approximately 4.2 at 700 K. Furthermore, it achieves conversion and refrigeration efficiencies of 24 % and 25.7 % of the Carnot limit at 300 K, which underscores its potential for next-generation cooling devices.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142586"},"PeriodicalIF":3.1,"publicationDate":"2025-11-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692409","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 : 2025-11-28DOI: 10.1016/j.cplett.2025.142582
Virginia G. Rodriguez , Nicole Eyet , Shaun G. Ard , Albert A. Viggiano , Nicholas S. Shuman
Products of perfluorobutanoic acid and perfluorooctanoic acid with Ar+He+ are reported. Charge transfer occurs efficiently in all cases, followed by dissipation of the substantial excess energy through dissociation of the PFCA cation. The dominant dissociation channels are either carbon‑carbon bond cleavage along the carbon chain backbone or a concerted HF/CO2 elimination. Less prevalent channels are loss of the hydrogen atom or a single fluorine atom. As excess reaction energy increases, HF/CO2 elimination decreases and carbon‑carbon bond cleavage increases. The trend is qualitatively explicable as the simple bond cleavage is energetically dis-preferred but entropically favored.
{"title":"He+ and Ar+ reactions with perfluoroalkyl carboxylic acids: Degradation of PFBA and PFOA","authors":"Virginia G. Rodriguez , Nicole Eyet , Shaun G. Ard , Albert A. Viggiano , Nicholas S. Shuman","doi":"10.1016/j.cplett.2025.142582","DOIUrl":"10.1016/j.cplett.2025.142582","url":null,"abstract":"<div><div>Products of perfluorobutanoic acid and perfluorooctanoic acid with Ar+He+ are reported. Charge transfer occurs efficiently in all cases, followed by dissipation of the substantial excess energy through dissociation of the PFCA cation. The dominant dissociation channels are either carbon‑carbon bond cleavage along the carbon chain backbone or a concerted HF/CO<sub>2</sub> elimination. Less prevalent channels are loss of the hydrogen atom or a single fluorine atom. As excess reaction energy increases, HF/CO<sub>2</sub> elimination decreases and carbon‑carbon bond cleavage increases. The trend is qualitatively explicable as the simple bond cleavage is energetically dis-preferred but entropically favored.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"884 ","pages":"Article 142582"},"PeriodicalIF":3.1,"publicationDate":"2025-11-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145692403","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