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Cluster spin glass behaviour of Co2+−Al3+ layered double hydroxides Co2+-Al3+ 层状双氢氧化物的簇状自旋玻璃行为
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-09 DOI: 10.1016/j.cplett.2024.141745
E.L. Fertman , A.V. Fedorchenko , E. Čižmár , Yu.G. Pashkevich , M. Holub , V. Tkáč , R. Tarasenko , A. Feher , C.S. Neves , D.E.L. Vieira , A.N. Salak
{"title":"Cluster spin glass behaviour of Co2+−Al3+ layered double hydroxides","authors":"E.L. Fertman ,&nbsp;A.V. Fedorchenko ,&nbsp;E. Čižmár ,&nbsp;Yu.G. Pashkevich ,&nbsp;M. Holub ,&nbsp;V. Tkáč ,&nbsp;R. Tarasenko ,&nbsp;A. Feher ,&nbsp;C.S. Neves ,&nbsp;D.E.L. Vieira ,&nbsp;A.N. Salak","doi":"10.1016/j.cplett.2024.141745","DOIUrl":"10.1016/j.cplett.2024.141745","url":null,"abstract":"<div><div>Frequency-dependent magnetic behaviour of cobalt-aluminium layered double hydroxides (LDH) with the Co/Al ratio of 2 and 3, was studied between 2 and 300 K. It was found from analysis of the temperature-dependent <em>ac</em> magnetic susceptibility that these LDH exhibit a magnetic cluster spin glass behaviour regardless of their basal spacing value and the Co/Al ratio as evidenced by <em>E</em><sub>A</sub><em>/k</em><sub>B</sub><em>T</em><sub>0</sub> &gt; 1 relation obtained using Vogel-Fulcher law. The obtained values of Mydosh parameters in the range of 0.017–0.052 suggest that some of these materials are not far from the canonical spin glasses, implying a rather small size of the magnetic clusters.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"859 ","pages":"Article 141745"},"PeriodicalIF":2.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142721832","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
First excited singlet state aromaticity of macroheterocycles 大杂环的第一激发单重态芳香性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-09 DOI: 10.1016/j.cplett.2024.141742
Lenara Valiulina , R. Valiyev , Victor Cherepanov
{"title":"First excited singlet state aromaticity of macroheterocycles","authors":"Lenara Valiulina ,&nbsp;R. Valiyev ,&nbsp;Victor Cherepanov","doi":"10.1016/j.cplett.2024.141742","DOIUrl":"10.1016/j.cplett.2024.141742","url":null,"abstract":"<div><div>The ground and first excited singlet and triplet states of porphine, tetraoxa-isophlorin, and tetraoxa[8]circulene have been studied in terms of aromaticity. The magnetically induced ring-currents have been calculated at the density functional theory and ab initio (CASSCF) levels of theory to assess aromaticity. Based on the analysis of the expression for the ring-current density in the first excited singlet state, a spectroscopic criterion for antiaromaticity in the S<sub>1</sub> state has been proposed. The antiaromatic S<sub>1</sub> state is expected for molecules with low-lying magnetic dipole-allowed electronic transitions S<sub>1</sub> → S<sub>n</sub>, where the transition energy is less than 1.0 eV.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141742"},"PeriodicalIF":2.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655885","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
The stabilization effects of macrocyclic hosts on novel sandwich dimers M2Cp2 (M = Be and Mg) and their fluoro derivatives 大环宿主对新型三明治二聚体 M2Cp2（M = Be 和 Mg）及其氟衍生物的稳定作用
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-09 DOI: 10.1016/j.cplett.2024.141741
Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie
{"title":"The stabilization effects of macrocyclic hosts on novel sandwich dimers M2Cp2 (M = Be and Mg) and their fluoro derivatives","authors":"Wanting Wang ,&nbsp;Yuke Zuo ,&nbsp;Ziqing Xi ,&nbsp;He Yuan ,&nbsp;Maoxia He ,&nbsp;Ju Xie","doi":"10.1016/j.cplett.2024.141741","DOIUrl":"10.1016/j.cplett.2024.141741","url":null,"abstract":"<div><div>In this work, the host–guest chemistry of macrocyclic hosts with M<sub>2</sub>Cp<sub>2</sub> (M = Be and Mg) and their fluoro derivatives (M<sub>2</sub>Cp<sub>2</sub>F<sub>10</sub>) have been systematically investigated by using DFT calculations. Four suitable host molecules were selected to encapsulate guest molecules to improve their structural stability. All hosts can form 1:1 inclusion complexes with M<sub>2</sub>Cp<sub>2</sub> and M<sub>2</sub>Cp<sub>2</sub>F<sub>10</sub>, and the structural stability is mainly due to the non-bonding interactions. In comparison, the stabilizing effect of macrocyclic hosts on Mg<sub>2</sub>Cp<sub>2</sub> is stronger than that on Be<sub>2</sub>Cp<sub>2</sub>, as do their fluoro derivatives, and the inclusion ability of prism[5]arene to Be<sub>2</sub>Cp<sub>2</sub> is noteworthy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141741"},"PeriodicalIF":2.8,"publicationDate":"2024-11-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655888","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
How does the cation nature affect the DES structure? 阳离子性质对 DES 结构有何影响？
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-07 DOI: 10.1016/j.cplett.2024.141731
Valentina Migliorati, Paola D’Angelo
{"title":"How does the cation nature affect the DES structure?","authors":"Valentina Migliorati,&nbsp;Paola D’Angelo","doi":"10.1016/j.cplett.2024.141731","DOIUrl":"10.1016/j.cplett.2024.141731","url":null,"abstract":"<div><div>The structural properties of three deep eutectic solvents (DESs), namely a 1:2 mixture of urea and choline (Ch) chloride and two analogous DESs containing different cations in place of choline, namely benzyl(2-hydroxyethyl)dimethylammonium (BeH) and benzyltrimethylammonium (Be), were studied by means of Molecular Dynamics simulations. The presence or not of a hydroxyl group on the organic cation, as well as of a bulky substituent such as the benzyl one, was found to strongly affect the DES hydrogen bond network, giving rise to different three dimensional arrangements of all the species present in the systems.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141731"},"PeriodicalIF":2.8,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655890","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Differentiating the Aβ42 aggregation states via intrinsic tyrosine fluorescence spectrum 通过内在酪氨酸荧光光谱区分 Aβ42 聚合状态
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-07 DOI: 10.1016/j.cplett.2024.141739
Chih-Tsun Yang , Pin-Yen Cheng , Yueh-Chia Tsao , Han-Yu Chen , Te-Haw Wu , Tzu-Lan Kao , Liang-Che Kung , Shu-Yi Lin , Li-Kang Chu , Chi-Cheng Chiu
{"title":"Differentiating the Aβ42 aggregation states via intrinsic tyrosine fluorescence spectrum","authors":"Chih-Tsun Yang ,&nbsp;Pin-Yen Cheng ,&nbsp;Yueh-Chia Tsao ,&nbsp;Han-Yu Chen ,&nbsp;Te-Haw Wu ,&nbsp;Tzu-Lan Kao ,&nbsp;Liang-Che Kung ,&nbsp;Shu-Yi Lin ,&nbsp;Li-Kang Chu ,&nbsp;Chi-Cheng Chiu","doi":"10.1016/j.cplett.2024.141739","DOIUrl":"10.1016/j.cplett.2024.141739","url":null,"abstract":"<div><div>Aggregation of amyloid β-peptide (Aβ) into β-sheet-rich fibrils is central to the development of Alzheimer’s disease, with Aβ42 more prone to aggregation over Aβ40. Using the intrinsic tyrosine fluorescence spectrum, we show that Aβ42 exhibits a biphasic fluorescence pattern featuring a broad band and a narrow one, distinct from Aβ40 and dissolved tyrosine. Molecular dynamics simulations highlighted the differences in tyrosine’s rotamer populations and dynamics between dissolved and aggregated amyloids. Fibrillar Aβ42 shows slower, more uniform tyrosine rotations, corresponding to the narrower fluorescence band. This approach offers a rapid means to differentiate Aβ42 aggregates, benefiting Aβ-related research.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141739"},"PeriodicalIF":2.8,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655883","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 quantum picture of light-suppressed photosynthetic charge transfer 光抑制光合作用电荷转移的量子图景
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-07 DOI: 10.1016/j.cplett.2024.141727
Guang Yang, Gen Tatara
{"title":"A quantum picture of light-suppressed photosynthetic charge transfer","authors":"Guang Yang,&nbsp;Gen Tatara","doi":"10.1016/j.cplett.2024.141727","DOIUrl":"10.1016/j.cplett.2024.141727","url":null,"abstract":"<div><div>We propose a dynamic mechanism for the reversible regulation of photosynthesis in varying light environments. We employ a three-level quantum model to take into account the correlations between charge donors and charge acceptors immediately before photoexcitation, and show that under continuous illumination, the transfer efficiency of a single charge is inversely proportional to the intensity of light, which can be suppressed so severely that it becomes a limiting factor on linear electron transport. This result is used to derive a set of analytical expressions that characterize the light response curves of photosynthetic parameters, including that of gross photosynthetic rate which saturates in high light and has long been assumed to obey a Michaelis–Menten function. We discuss the implications of thermal fluctuation in the light source, and argue that at a given intensity of light, the quantum yields measured with an incandescent lamp may be higher than those measured with a laser, a manifestation of thermal fluctuation in lamp illumination. Our new picture helps understand the observed plastocyanin-dependent electron transport in photosystem I and provides a donor-side scheme for the onset of irreversible damage to photosystem II by visible light.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141727"},"PeriodicalIF":2.8,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655884","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
Structure and properties of the hydroxonium ion 氢氧离子的结构和特性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-07 DOI: 10.1016/j.cplett.2024.141743
Nikolay P. Malomuzh , Oleksii Khorolskyi
{"title":"Structure and properties of the hydroxonium ion","authors":"Nikolay P. Malomuzh ,&nbsp;Oleksii Khorolskyi","doi":"10.1016/j.cplett.2024.141743","DOIUrl":"10.1016/j.cplett.2024.141743","url":null,"abstract":"<div><div>Our paper is devoted to the study of the structure of the hydroxonium ion, its thermal drift and electrical conductivity in pure water. The qualitative analysis is based on the special model of a water molecule. This approach first of all is applied to the modeling of structure of hydroxonium ion. It had been shown that 1)<!--> <!-->the modeling values of the geometrical parameters for the hydroxonium ion are in quite satisfactory agreement with those obtained by different experimental methods; 2)<!--> <!-->the temperature dependence for the effective radius of the hydroxonium ion in liquid water is discussed; 3) the principally important influence of the hexagonal ice nuclei on the mobility of hydroxonium ion near the triple point of water is considered and stressed; 4)<!--> <!-->the temperature dependence of the fraction volume for nuclei having the structure of the hexagonal ice is determined. The proposed model of the hydroxonium ion describes its thermal drift and the electrical conductivity of pure water with satisfactory accuracy.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141743"},"PeriodicalIF":2.8,"publicationDate":"2024-11-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655891","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
On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution 关于水溶液中 H 型分子穿梭器的 pH 响应分子线的电子特性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-06 DOI: 10.1016/j.cplett.2024.141740
Costantino Zazza , Nico Sanna , Stefano Borocci , Felice Grandinetti
{"title":"On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution","authors":"Costantino Zazza ,&nbsp;Nico Sanna ,&nbsp;Stefano Borocci ,&nbsp;Felice Grandinetti","doi":"10.1016/j.cplett.2024.141740","DOIUrl":"10.1016/j.cplett.2024.141740","url":null,"abstract":"<div><div>A molecular thread composed by Tolyl-Viologen-Phenylene-Imidazole (<strong>T-VPI</strong>) subunits is investigated in a neutral aqueous environment and under acid conditions (<strong>T-VPI-H<sup>+</sup></strong>) by classical molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Nanosolvation patterns and UV/Vis spectroscopic properties for both <strong>T-VPI</strong> and <strong>T-VPI-H<sup>+</sup></strong> synthetic systems are characterized by analysing classical configurations with a QM(TD-DFT)/MM+C-PCM decomposition model. The derived aqueous UV/Vis absorptions support experimental observations under equilibrium conditions at 298 K while shedding light on the electronic degrees of freedom involved in the electronic excitations.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"858 ","pages":"Article 141740"},"PeriodicalIF":2.8,"publicationDate":"2024-11-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142655893","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation of porous carbon-coated SnO2 nanoplates and their improved lithium storage 多孔碳涂层 SnO2 纳米板的制备及其锂储存性能的改进
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-03 DOI: 10.1016/j.cplett.2024.141737
Dian Yang , Chao Li , Zhengyan Jiang , Jizhang Chen , Mengru Chen , Qinghua Tian
{"title":"Preparation of porous carbon-coated SnO2 nanoplates and their improved lithium storage","authors":"Dian Yang ,&nbsp;Chao Li ,&nbsp;Zhengyan Jiang ,&nbsp;Jizhang Chen ,&nbsp;Mengru Chen ,&nbsp;Qinghua Tian","doi":"10.1016/j.cplett.2024.141737","DOIUrl":"10.1016/j.cplett.2024.141737","url":null,"abstract":"<div><div>To overcome the problems SnO<sub>2</sub> anode faced, this work prepares porous carbon-coated SnO<sub>2</sub> nanoplates (SnO<sub>2</sub>@C) on account of the advantages of ultrathin two-dimensional nanostructure and carbon coating on the surface, which is achieved through a simple and novel hydrothermal-assisted method. The novelty of this method is that preparing SnO<sub>2</sub> and introducing hole making SiO<sub>2</sub> template, which are generally achieved in steps, are successfully completed in a single hydrothermal process, thus showing relative simplicity. The results confirm that the SnO<sub>2</sub>@C shows improved kinetics, stable structure and a LiF-rich SEI layer during cycling, thereby exhibiting outstanding lithium storage performance.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141737"},"PeriodicalIF":2.8,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142594122","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
Construction of BiVO4/g-C3N4/Ag3PO4 ternary heterojunction with double Z-scheme and its photocatalytic and bacteriostatic properties 构建具有双 Z 型结构的 BiVO4/g-C3N4/Ag3PO4 三元异质结及其光催化和抑菌特性
IF 2.8 3区 化学
Chemical Physics Letters Pub Date : 2024-11-03 DOI: 10.1016/j.cplett.2024.141738
Hengxin Ren , Zhao Gong , Mingyuan Zhang , Yanhe Liu , Yuguang Lv
{"title":"Construction of BiVO4/g-C3N4/Ag3PO4 ternary heterojunction with double Z-scheme and its photocatalytic and bacteriostatic properties","authors":"Hengxin Ren ,&nbsp;Zhao Gong ,&nbsp;Mingyuan Zhang ,&nbsp;Yanhe Liu ,&nbsp;Yuguang Lv","doi":"10.1016/j.cplett.2024.141738","DOIUrl":"10.1016/j.cplett.2024.141738","url":null,"abstract":"<div><div>A novel Bi-composite photocatalyst BiVO<sub>4</sub>/g-C<sub>3</sub>N<sub>4</sub>/Ag<sub>3</sub>PO<sub>4</sub> with a double Z-scheme structure was prepared by hydrothermal method assisted by honeysuckle extract. When the mass fraction of Ag<sub>3</sub>PO<sub>4</sub> in the composite is 10 %, the inactivation rates of E.coli and S. aureus were 6.9 and 4.6 log, respectively. The MIC results were 0.6 and 0.8 mg/ml, respectively. The capture experiment confirmed that h<sup>+</sup> and <img>O<sub>2</sub><sup>−</sup> were the main active substances that catalyzed bacteriostasis. Double Z heterojunction reduces the photochemical corrosion of Ag<sub>3</sub>PO<sub>4</sub>, changes the transmission path of photogenerated electrons, and then promotes the separation of photogenerated electron holes, thus obtaining significant photocatalytic activity.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141738"},"PeriodicalIF":2.8,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658577","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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