Pub Date : 2024-11-09DOI: 10.1016/j.cplett.2024.141742
Lenara Valiulina , R. Valiyev , Victor Cherepanov
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 S1 state has been proposed. The antiaromatic S1 state is expected for molecules with low-lying magnetic dipole-allowed electronic transitions S1 → Sn, where the transition energy is less than 1.0 eV.
从芳香性的角度研究了卟吩、四氧异绿原和四氧[8]环戊烯的基态和第一激发态的单线态和三线态。在密度泛函理论和 ab initio (CASSCF) 理论水平上计算了磁感应环电流，以评估芳香性。根据对第一激发单线态中环流密度表达式的分析，提出了 S1 态中反芳香性的光谱标准。具有低电平磁偶极允许电子跃迁 S1 → Sn（跃迁能量小于 1.0 eV）的分子预计会出现反芳香 S1 态。
{"title":"First excited singlet state aromaticity of macroheterocycles","authors":"Lenara Valiulina , R. Valiyev , 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}
Pub Date : 2024-11-09DOI: 10.1016/j.cplett.2024.141741
Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , Ju Xie
In this work, the host–guest chemistry of macrocyclic hosts with M2Cp2 (M = Be and Mg) and their fluoro derivatives (M2Cp2F10) 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 M2Cp2 and M2Cp2F10, and the structural stability is mainly due to the non-bonding interactions. In comparison, the stabilizing effect of macrocyclic hosts on Mg2Cp2 is stronger than that on Be2Cp2, as do their fluoro derivatives, and the inclusion ability of prism[5]arene to Be2Cp2 is noteworthy.
{"title":"The stabilization effects of macrocyclic hosts on novel sandwich dimers M2Cp2 (M = Be and Mg) and their fluoro derivatives","authors":"Wanting Wang , Yuke Zuo , Ziqing Xi , He Yuan , Maoxia He , 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}
Pub Date : 2024-11-07DOI: 10.1016/j.cplett.2024.141731
Valentina Migliorati, Paola D’Angelo
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.
通过分子动力学模拟研究了三种深共晶溶剂（DES）的结构特性，即尿素和氯化胆碱（Ch）的 1:2 混合物，以及两种含有不同阳离子代替胆碱的类似 DES，即苄基（2-羟乙基）二甲基铵（BeH）和苄基三甲基铵（Be）。研究发现，有机阳离子上是否存在羟基以及苄基等笨重取代基会对 DES 氢键网络产生强烈影响，从而导致系统中存在的所有物种出现不同的三维排列。
{"title":"How does the cation nature affect the DES structure?","authors":"Valentina Migliorati, 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}
Pub Date : 2024-11-07DOI: 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
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.
{"title":"Differentiating the Aβ42 aggregation states via intrinsic tyrosine fluorescence spectrum","authors":"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","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}
Pub Date : 2024-11-07DOI: 10.1016/j.cplett.2024.141727
Guang Yang, Gen Tatara
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.
我们提出了在不同光照环境下可逆调节光合作用的动态机制。我们采用三级量子模型来考虑光激发前电荷供体和电荷受体之间的相关性，结果表明，在连续光照下，单个电荷的传输效率与光照强度成反比，光照强度可以被严重抑制，以至于成为线性电子传输的限制因素。我们利用这一结果推导出一组分析表达式，这些表达式描述了光合作用参数的光响应曲线，包括总光合速率曲线，该曲线在强光下达到饱和，长期以来一直被认为服从迈克尔-门顿函数。我们讨论了光源热波动的影响，并认为在给定的光照强度下，用白炽灯测得的量子产率可能高于用激光测得的量子产率，这是白炽灯光照热波动的表现。我们的新观点有助于理解在光系统 I 中观察到的依赖于质花青素的电子传递，并为可见光对光系统 II 造成不可逆损伤提供了供体侧方案。
{"title":"A quantum picture of light-suppressed photosynthetic charge transfer","authors":"Guang Yang, 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}
Pub Date : 2024-11-07DOI: 10.1016/j.cplett.2024.141743
Nikolay P. Malomuzh , Oleksii Khorolskyi
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.
{"title":"Structure and properties of the hydroxonium ion","authors":"Nikolay P. Malomuzh , 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}
A molecular thread composed by Tolyl-Viologen-Phenylene-Imidazole (T-VPI) subunits is investigated in a neutral aqueous environment and under acid conditions (T-VPI-H+) by classical molecular dynamics and a hybrid quantum mechanical/molecular mechanics approach. Nanosolvation patterns and UV/Vis spectroscopic properties for both T-VPI and T-VPI-H+ 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.
通过经典分子动力学和量子力学/分子力学混合方法，研究了在中性水环境和酸性条件下（T-VPI-H+）由甲苯-Viologen-Phenylene-Imidazole（T-VPI）亚基组成的分子线。通过使用 QM（TD-DFT）/MM+C-PCM 分解模型分析经典构型，研究了 T-VPI 和 T-VPI-H+ 合成体系的纳米溶解模式和紫外/可见光谱特性。得出的水性紫外/可见吸收率支持 298 K 平衡条件下的实验观察结果，同时揭示了电子激发所涉及的电子自由度。
{"title":"On the electronic properties of a pH-responsive molecular thread for H-shaped molecular shuttles in aqueous solution","authors":"Costantino Zazza , Nico Sanna , Stefano Borocci , 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}
Pub Date : 2024-11-03DOI: 10.1016/j.cplett.2024.141737
Dian Yang , Chao Li , Zhengyan Jiang , Jizhang Chen , Mengru Chen , Qinghua Tian
To overcome the problems SnO2 anode faced, this work prepares porous carbon-coated SnO2 nanoplates (SnO2@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 SnO2 and introducing hole making SiO2 template, which are generally achieved in steps, are successfully completed in a single hydrothermal process, thus showing relative simplicity. The results confirm that the SnO2@C shows improved kinetics, stable structure and a LiF-rich SEI layer during cycling, thereby exhibiting outstanding lithium storage performance.
为了克服二氧化锰正极所面临的问题，本研究利用超薄二维纳米结构和表面碳涂层的优点，通过一种简单而新颖的水热辅助方法制备了多孔碳涂层二氧化锰纳米板（SnO2@C）。该方法的新颖之处在于，制备 SnO2 和引入孔制作 SiO2 模板这两个通常需要分步实现的过程在一个水热过程中就能成功完成，因此相对简单。研究结果表明，SnO2@C 在循环过程中表现出更好的动力学性能、稳定的结构和富含锂F的 SEI 层，从而展现出卓越的锂存储性能。
{"title":"Preparation of porous carbon-coated SnO2 nanoplates and their improved lithium storage","authors":"Dian Yang , Chao Li , Zhengyan Jiang , Jizhang Chen , Mengru Chen , 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}
Pub Date : 2024-11-03DOI: 10.1016/j.cplett.2024.141738
Hengxin Ren , Zhao Gong , Mingyuan Zhang , Yanhe Liu , Yuguang Lv
A novel Bi-composite photocatalyst BiVO4/g-C3N4/Ag3PO4 with a double Z-scheme structure was prepared by hydrothermal method assisted by honeysuckle extract. When the mass fraction of Ag3PO4 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+ and O2− were the main active substances that catalyzed bacteriostasis. Double Z heterojunction reduces the photochemical corrosion of Ag3PO4, changes the transmission path of photogenerated electrons, and then promotes the separation of photogenerated electron holes, thus obtaining significant photocatalytic activity.
在金银花提取物的辅助下，利用水热法制备了具有双 Z 型结构的新型 Bi 复合光催化剂 BiVO4/g-C3N4/Ag3PO4。当复合材料中 Ag3PO4 的质量分数为 10%时，对大肠杆菌和金黄色葡萄球菌的灭活率分别为 6.9 和 4.6 log。MIC 结果分别为 0.6 和 0.8 mg/ml。捕获实验证实，h+ 和 O2- 是催化抑菌的主要活性物质。双 Z 异质结减少了 Ag3PO4 的光化学腐蚀，改变了光生电子的传输路径，进而促进了光生电子空穴的分离，从而获得了显著的光催化活性。
{"title":"Construction of BiVO4/g-C3N4/Ag3PO4 ternary heterojunction with double Z-scheme and its photocatalytic and bacteriostatic properties","authors":"Hengxin Ren , Zhao Gong , Mingyuan Zhang , Yanhe Liu , 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}
We investigate photodissociation of the gas-phase palladium complex anions, Pd(II)Cl3- and Pd(I)Cl2-, both experimentally and theoretically. Visible photodissociation mass spectrometry reveals that the main dissociation channels differ for Pd(II)Cl3- and Pd(I)Cl2-; the former yields neutral chlorine atom (Pd(I)Cl2- + Cl) whereas the latter affords chloride anion (Pd(I)Cl + Cl-). Absorption spectrum and photodissociation channels are predicted using the MRCI method. The observed absorption spectrum and dissociation product for Pd(II)Cl3- agree with the MRCI calculation, whereas those for Pd(I)Cl2- do not, which suggests that some relaxation process such as internal conversion significantly contributes to the photodissociation of Pd(I)Cl2-.
{"title":"Study on photodissociation spectra and decay pathways of gas-phase PdCl3– and PdCl2– anions by electrospray ionization mass spectrometry and MRCI calculation","authors":"Masahiro Koyama , Yuzuru Kurosaki , Satoru Muramatsu , Morihisa Saeki , Yoshiya Inokuchi","doi":"10.1016/j.cplett.2024.141736","DOIUrl":"10.1016/j.cplett.2024.141736","url":null,"abstract":"<div><div>We investigate photodissociation of the gas-phase palladium complex anions, Pd(II)Cl<sub>3</sub><sup>-</sup> and Pd(I)Cl<sub>2</sub><sup>-</sup>, both experimentally and theoretically. Visible photodissociation mass spectrometry reveals that the main dissociation channels differ for Pd(II)Cl<sub>3</sub><sup>-</sup> and Pd(I)Cl<sub>2</sub><sup>-</sup>; the former yields neutral chlorine atom (Pd(I)Cl<sub>2</sub><sup>-</sup> + Cl) whereas the latter affords chloride anion (Pd(I)Cl + Cl<sup>-</sup>). Absorption spectrum and photodissociation channels are predicted using the MRCI method. The observed absorption spectrum and dissociation product for Pd(II)Cl<sub>3</sub><sup>-</sup> agree with the MRCI calculation, whereas those for Pd(I)Cl<sub>2</sub><sup>-</sup> do not, which suggests that some relaxation process such as internal conversion significantly contributes to the photodissociation of Pd(I)Cl<sub>2</sub><sup>-</sup>.</div></div>","PeriodicalId":273,"journal":{"name":"Chemical Physics Letters","volume":"857 ","pages":"Article 141736"},"PeriodicalIF":2.8,"publicationDate":"2024-11-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142658575","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