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Halonal, an original benzoylated phenobarbital derivative anticonvulsant: in vivo evaluation, chemometric and molecular docking studies of enantiomers 原苯甲酰苯巴比妥衍生物抗惊厥药:对映体的体内评价、化学计量学和分子对接研究
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.027
Tamara V. Shushpanova , Nikolay A. Bokhan , Galina B. Slepchenko , Evgeniya V. Markova , Olga V. Shushpanova , Irina N. Smirnova , Alexei A. Zaitsev , Natalia E. Kolomiets , Vera Yu. Kuksenok , Victor D. Filimonov
An original phenobarbital anticonvulsant Halonal, 5-ethyl-1-(2-fluorobenzoyl)-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione, stimulated the cellular immune and the humoral response in long-term alcoholized male (CBAxC57Bl/6) F1 mice to the level of healthy animals. Voltammetry was found to be suitable for determination of Halonal R/S-enantiomeric ratio, which was exemplified on the authentic sample with the R/S-composition of 40:60. Molecular docking (Schrödinger program, Glide) showed that Halonal behaved as a benzonal derivative interacting with GABAAR via the BARB binding site, with S-Halonal having higher similarity score than its R-enantiomer because of a different orientation of the 2-fluorobenzoyl substituent.
原苯巴比妥抗惊厥药Halonal, 5-乙基-1-(2-氟苯甲酰)-5-苯基嘧啶-2,4,6(1H,3H,5H)-三酮,刺激长期酒精化雄性(CBAxC57Bl/6) F1小鼠的细胞免疫和体液反应达到健康动物水平。伏安法适用于卤代酚对映体R/ s比的测定,并在R/ s组成为40:60的正品样品上进行了验证。分子对接(Schrödinger程序,Glide)表明,Halonal表现为通过BARB结合位点与GABAAR相互作用的苯并衍生物,由于2-氟苯甲酰取代基的取向不同,S-Halonal比r -对映体具有更高的相似性得分。
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引用次数: 0
A new conjugated tripoid N4 system containing furazan and triazolofurazan cores linked by a nitrogen bridge 由氮桥连接的呋喃氮氮和三唑呋喃氮氮氮核组成的新型共轭三面氮氮体系
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.029
Sofya P. Balabanova , Alexey A. Voronin , Alexandr M. Churakov , Michael S. Klenov , Ivan V. Fedyanin , Yurii A. Strelenko , Vladimir A. Tartakovsky
Two thermostable representatives of methyl-substituted triazolofurazan derivatives with zwitterionic N+N bonds were obtained via the thermal cyclization of N,N’-bis(azidofurazanyl)-N-methyltriazene. 5-(N-Azidofurazanyl-N-methylamino)triazolofurazan was the product of known intramolecular reaction of neighboring azido and azo groups. Its isomer with methyl group in the triazolofurazan core was formed in the course of new cyclization of azido and triazene groups representing an original NN bond formation reaction giving an unusual zwitterionic heterocyclic system.
通过N,N ' -双(叠氮呋喃基)-N-甲基三氮杂烯的热环化反应,得到了两个具有两性离子N+N -键的甲基取代三氮唑呋喃杂氮衍生物的热稳定性代表。5-(n -叠氮呋喃- n -甲氨基)三唑呋喃是已知的相邻叠氮基和偶氮基分子内反应的产物。在叠氮基和三氮基的新环化过程中形成了与三唑呋喃杂环中心甲基的异构体,代表了原始的NN键形成反应,形成了一个不寻常的两性离子杂环体系。
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引用次数: 0
High-throughput screening of gold nanoparticle synthesis parameters in droplet microfluidics 液滴微流体中金纳米颗粒合成参数的高通量筛选
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.005
Nikita V. Egil , Alexander D. Zagrebaev , Pavel V. Medvedev , Alexander A. Alexandrov , Anton P. Bagliy , Sergey V. Chapek , Alexander A. Guda , Alexander V. Soldatov
A 3D printed microreactor and UV-VIS spectral diagnostic system were adapted for an automatic protocol for screening parameters of citrate-based droplet synthesis of gold nanoparticles. Using this system, 27 combinations of synthesis parameters were screened within an hour and data were collected from more than 1000 individual droplets with nanoparticles. The developed system allows both filtering the spectra of target droplets and conducting a comprehensive multivariate analysis of all key descriptors.
采用3D打印微反应器和紫外可见光谱诊断系统,自动筛选柠檬酸盐基微滴合成金纳米颗粒的参数。使用该系统,在一小时内筛选了27种合成参数组合,并从1000多个含有纳米颗粒的单个液滴中收集了数据。开发的系统既可以过滤目标液滴的光谱,又可以对所有关键描述符进行全面的多变量分析。
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引用次数: 0
Electronic structure and chemical bond in MdO2 MdO2的电子结构和化学键
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-11-01 DOI: 10.1016/j.mencom.2024.10.011
Yury A. Teterin , Mikhail V. Ryzhkov , Andrei E. Putkov , Konstantin I. Maslakov , Anton Yu. Teterin , Kirill E. Ivanov , Stepan N. Kalmykov , Vladimir G. Petrov
The calculation of the electronic structure of MdO2 was carried out using the fully relativistic method of discrete variation (RDV), a scheme of molecular orbitals (MO) was built and a histogram of the spectrum of X-ray photoelectron spectroscopy (XPS) was constructed in the range of electron binding energies (BE) 0–∼40 eV. It was discovered that the complex structure of the XPS spectrum of valence electrons is associated with the formation of the outer valence molecular orbitals (OVMO, BE from 0 to ∼15 eV) and of the inner valence molecular orbitals (IVMO, BE from ∼15 to ∼40 eV). The effective charge of Md in MdO2 calculated from the MO compositions was equal to +0.50 electrons. IVMO electrons were found to weaken the bond formed by OVMO in MdO2 by ∼34%.
采用完全相对论离散变分法(RDV)计算了MdO2的电子结构,建立了分子轨道(MO)格式,并在电子结合能(BE) 0 ~ 40 eV范围内建立了x射线光电子能谱(XPS)直方图。发现价电子XPS谱的复杂结构与外价电子轨道(OVMO, BE, 0 ~ 15ev)和内价电子轨道(IVMO, BE, ~ 15 ~ 40ev)的形成有关。由MO组成计算得出MdO2中Md的有效电荷为+0.50个电子。发现IVMO电子削弱了MdO2中OVMO形成的键约34%。
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引用次数: 0
One-pot two-step synthesis of γ-keto sulfones in deep eutectic solvent 在深共晶溶剂中一步两步合成γ-酮砜
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mencom.2024.09.027
Lisha Ye , Zhida Zhao , En-xue Lei , Liang Wang
Acidic deep eutectic solvent was prepared from choline chloride and trifluoromethanesulfonic acid at room temperature. Reaction between aromatic aldehydes and arylacetylenes in this solvent gave chalcones whose in situ reaction with sodium arenesulfinates in water successfully provided γ-keto sulfones in good yields. This deep eutectic solvent could be easily recovered and reused for several runs.
室温下,用氯化胆碱和三氟甲磺酸制备酸性深共晶溶剂。芳香醛和芳基乙炔在这种溶剂中反应生成查耳酮,查耳酮与异烷基硫酸钠在水中的原位反应成功地生成了γ-酮砜,收率很高。这种深共晶溶剂可以很容易地回收并重复使用多次。
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引用次数: 0
Symmetry relationships between hybrid lead halide perovskite-derived phases: vacancy ordering as a key classification factor 混合卤化铅过氧化物衍生相之间的对称关系:作为关键分类因素的空位排序
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mencom.2024.09.008
Ekaterina I. Marchenko , Elena A. Kobeleva , Nikolay N. Eremin , Eugene A. Goodilin , Alexey B. Tarasov
For the first time, based on symmetry group–subgroup relation-ships, an approach is presented to create a clear classification of hybrid lead halides with low-dimensional vacancy-ordered perovskite-related crystal structures to facilitate the identification and prediction of hybrid lead-halide materials that have desired properties.
本文首次提出了一种基于对称基团-子基团关系的方法,对具有低维空位有序包晶相关晶体结构的杂化卤化铅进行了清晰的分类,以方便识别和预测具有所需特性的杂化卤化铅材料。
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引用次数: 0
Novel dithieno[3,2-f:2’,3’-h]quinoxaline-based polymers as hole transport materials for perovskite solar cells 作为过氧化物太阳能电池空穴传输材料的新型二噻吩并[3,2-f:2',3'-h]喹喔啉基聚合物
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mencom.2024.09.010
Ekaterina A. Komissarova , Sergei A. Kuklin , Alina F. Latypova , Sergei L. Nikitenko , Victoria V. Ozerova , Maria N. Kevreva , Nikita A. Emelianov , Lyubov A. Frolova , Pavel A. Troshin
Two novel conjugated polymers comprised of 2,3-R2-di- thieno[3,2-f:2,3-h]quinoxaline, where R is 3-(octyloxy)- phenyl (P1) or 2-(2-ethylhexyl)thiophen-4-yl (P2), and 2,1,3-benzothiadiazole have been synthesized using the Stille cross-coupling reaction. The synthesized polymers were investigated as hole transport layer (HTL) materials in perovskite solar cells. Polymer P2 as an HTL material provided improved short-circuit current and open-circuit voltage and, correspondingly, enhanced power conversion efficiency of perovskite solar cells compared to that of polymer P1.
利用 Stille 交叉偶联反应合成了由 2,3-R2-二噻吩并[3,2-f:2',3'-h]喹喔啉(其中 R 为 3'-(octyloxy)- phenyl (P1)或 2'-(2-ethylhexyl)thiophen-4'-yl (P2))和 2,1,3-苯并噻二唑组成的两种新型共轭聚合物。研究人员将合成的聚合物用作过氧化物太阳能电池中的空穴传输层(HTL)材料。与聚合物 P1 相比,作为 HTL 材料的聚合物 P2 可提供更好的短路电流和开路电压,并相应地提高过氧化物太阳能电池的功率转换效率。
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引用次数: 0
Key features of perovskite solar cells operando stabilization with ionic liquid choline cinnamate 用离子液体胆碱肉桂酸盐稳定过氧化物太阳能电池的主要特征
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mencom.2024.09.011
Elizaveta M. Nemygina , Natalia N. Udalova , Ekaterina I. Marchenko , Alexandra K. Moskalenko , Eugene A. Goodilin , Alexey B. Tarasov
The ionic liquid choline cinnamate was applied for the first time as a defect passivator in light-absorbing layers of perovskite solar cells (PSCs). It was found that bulk passivation with an addition of 0.5% ionic liquid notably enhances the photothermal stability of PSCs, while surface passivation leads to the opposite effect with the loss of device stability, due to the complex origin of the influence of choline cinnamate on the defect structure and microstructure of hybrid halide perovskites.
离子液体肉桂酸胆碱首次被用作过氧化物太阳能电池(PSCs)吸光层的缺陷钝化剂。研究发现,添加 0.5% 离子液体的体钝化可显著提高 PSC 的光热稳定性,而表面钝化则会导致相反的效果,使器件失去稳定性,这是因为肉桂酸胆碱对混合卤化物过氧化物的缺陷结构和微观结构的影响来源复杂。
{"title":"Key features of perovskite solar cells operando stabilization with ionic liquid choline cinnamate","authors":"Elizaveta M. Nemygina ,&nbsp;Natalia N. Udalova ,&nbsp;Ekaterina I. Marchenko ,&nbsp;Alexandra K. Moskalenko ,&nbsp;Eugene A. Goodilin ,&nbsp;Alexey B. Tarasov","doi":"10.1016/j.mencom.2024.09.011","DOIUrl":"10.1016/j.mencom.2024.09.011","url":null,"abstract":"<div><div>The ionic liquid choline cinnamate was applied for the first time as a defect passivator in light-absorbing layers of perovskite solar cells (PSCs). It was found that bulk passivation with an addition of 0.5% ionic liquid notably enhances the photothermal stability of PSCs, while surface passivation leads to the opposite effect with the loss of device stability, due to the complex origin of the influence of choline cinnamate on the defect structure and microstructure of hybrid halide perovskites.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 660-663"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433687","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Catalytic activity of MoO3:V2O5 mixed oxides towards oxidation reactions: the nature of catalytic centers MoO3:V2O5 混合氧化物对氧化反应的催化活性:催化中心的性质
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mencom.2024.09.029
Tatyana V. Sviridova , Lubov Yu. Sadovskaya , Olga V. Matrosova , Marina V. Vishnetskaya , Alexander I. Kokorin , Dmitry V. Sviridov
Singlet oxygen emission and peroxide generation at the surface of molybdenum–vanadium oxides evidenced that the catalytic activity of a MoO3:V2O5 mixed oxide at 70–175 °C was governed by the formation of peroxo groups in the interaction of molecular oxygen with adjacent Viv surface centers; the thermolysis of these groups yielded singlet oxygen capable of oxidizing selectively alcohols to aldehydes.
钼-钒氧化物表面的单线态氧发射和过氧化物生成证明,MoO3:V2O5 混合氧化物在 70-175 °C 下的催化活性受分子氧与邻近 Viv 表面中心相互作用形成的过氧基团的支配;这些基团的热分解产生的单线态氧能够将醇选择性地氧化成醛。
{"title":"Catalytic activity of MoO3:V2O5 mixed oxides towards oxidation reactions: the nature of catalytic centers","authors":"Tatyana V. Sviridova ,&nbsp;Lubov Yu. Sadovskaya ,&nbsp;Olga V. Matrosova ,&nbsp;Marina V. Vishnetskaya ,&nbsp;Alexander I. Kokorin ,&nbsp;Dmitry V. Sviridov","doi":"10.1016/j.mencom.2024.09.029","DOIUrl":"10.1016/j.mencom.2024.09.029","url":null,"abstract":"<div><div>Singlet oxygen emission and peroxide generation at the surface of molybdenum–vanadium oxides evidenced that the catalytic activity of a MoO<sub>3</sub>:V<sub>2</sub>O<sub>5</sub> mixed oxide at 70–175 °C was governed by the formation of peroxo groups in the interaction of molecular oxygen with adjacent V<sup>iv</sup> surface centers; the thermolysis of these groups yielded singlet oxygen capable of oxidizing selectively alcohols to aldehydes.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 715-717"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433692","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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
Precursor method for the synthesis of highly dispersed ZrO2 doped with scandium 合成掺杂钪的高分散 ZrO2 的前驱体方法
IF 1.8 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Pub Date : 2024-09-01 DOI: 10.1016/j.mencom.2024.09.005
Olga I. Gyrdasova, Rina F. Samigullina, Elena V. Vladimirova, Irina S. Medyankina, Larisa Yu. Buldakova, Mikhail Yu. Yanchenko, Liliya A. Pasechnik
The solid solutions of Zr1–xScxO2–δ (0 < x ≤ 0.1) were prepared using a precursor technology, and their structural, optical, and photocatalytic characteristics were studied. Mixed formates synthesized by an original method were used as precursors. Scandium favored the formation of ZrO2 in tetragonal syngony and increased its photoactivity in the UV range.
利用前驱体技术制备了 Zr1-xScxO2-δ (0 < x ≤ 0.1) 的固溶体,并研究了其结构、光学和光催化特性。前驱体采用了一种新方法合成的混合甲酸盐。钪有利于 ZrO2 在四方共轭体中的形成,并提高了其在紫外范围内的光活性。
{"title":"Precursor method for the synthesis of highly dispersed ZrO2 doped with scandium","authors":"Olga I. Gyrdasova,&nbsp;Rina F. Samigullina,&nbsp;Elena V. Vladimirova,&nbsp;Irina S. Medyankina,&nbsp;Larisa Yu. Buldakova,&nbsp;Mikhail Yu. Yanchenko,&nbsp;Liliya A. Pasechnik","doi":"10.1016/j.mencom.2024.09.005","DOIUrl":"10.1016/j.mencom.2024.09.005","url":null,"abstract":"<div><div>The solid solutions of Zr<sub>1–</sub><em><sub>x</sub></em>Sc<em><sub>x</sub></em>O<sub>2–</sub><em><sub>δ</sub></em> (0 &lt; <em>x</em> ≤ 0.1) were prepared using a precursor technology, and their structural, optical, and photocatalytic characteristics were studied. Mixed formates synthesized by an original method were used as precursors. Scandium favored the formation of ZrO<sub>2</sub> in tetragonal syngony and increased its photoactivity in the UV range.</div></div>","PeriodicalId":18542,"journal":{"name":"Mendeleev Communications","volume":"34 5","pages":"Pages 640-642"},"PeriodicalIF":1.8,"publicationDate":"2024-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142433573","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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Mendeleev Communications
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