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Excitonic Properties of Organic Dye Aggregates: Contribution of Ukrainian Science 有机染料聚集体的激子性质:乌克兰科学的贡献。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-24 DOI: 10.1002/tcr.202300290
Alexander P. Demchenko

Unexpected discovery that molecules of organic dyes when they form regular structures can change dramatically their light absorption and fluorescence properties were attracting the minds of researchers for more than eight decades. The progress in investigation of this unique phenomenon described in terms of H- and J-aggregation has led to many practical applications. Here the author expresses his personal view on the dramatic story of switching this research area from empirical knowledge to that standing on strong background of molecular exciton theory. The author was a witness of some of these events and acquainted with several great personalities involved. The major trends of future developments are highlighted.

有机染料分子在形成规则结构时会显著改变其光吸收和荧光特性,这一意外发现吸引了研究人员80多年的注意力。对这种用H-和J-聚集描述的独特现象的研究进展导致了许多实际应用。在这里,作者对这一研究领域从经验知识转向建立在分子激子理论的强大背景下的戏剧性故事发表了自己的看法。提交人是其中一些事件的见证人,并认识其中的几位伟人。强调了未来发展的主要趋势。
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引用次数: 0
Recent Theoretical and Experimental Advancements of Aluminum-Sulfur Batteries 铝硫电池的最新理论和实验进展。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-24 DOI: 10.1002/tcr.202300268
Dr. Muhammad Faheem, Dr. Arshad Hussain, Dr. Muhammad Ali, Dr. Md. Abdul Aziz

Aluminum-sulfur batteries (AlSBs) exhibit significant potential as energy storage systems due to their notable attributes, including a high energy density, cost-effectiveness, and abundant availability of aluminum and sulfur. In order to commercialize AlSBs, an understanding of their working principles is necessary. In this review, we examine the current advancements in cathodes, both in theory and practice, as well as the progress made in aqueous and nonaqueous electrolytes. We also explore the modifications made to separators and the theoretical understanding of problems associated with AlSBs. Furthermore, we discuss future research directions aimed at resolving these issues. Our aim is to summarize the current progress in AlSBs and, based on recent progress and understanding of the mechanism, help design a battery to overcome the challenges that such batteries have been facing.

铝硫电池(AlSB)由于其显著的特性,包括高能量密度、成本效益以及铝和硫的丰富可用性,显示出作为储能系统的巨大潜力。为了使AlSB商业化,有必要了解其工作原理。在这篇综述中,我们考察了阴极在理论和实践方面的最新进展,以及在水性和非水性电解质方面的进展。我们还探讨了对分离器的修改以及对AlSB相关问题的理论理解。此外,我们还讨论了旨在解决这些问题的未来研究方向。我们的目标是总结AlSB的当前进展,并根据最近的进展和对该机制的理解,帮助设计电池,以克服此类电池一直面临的挑战。
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引用次数: 0
Aza-Heterocyclic Building Blocks with In-Ring CF2-Fragment 具有环内CF2-片段的Aza杂环构建块。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-24 DOI: 10.1002/tcr.202300283
Prof. Dr. S. V. Ryabukhin, D. V. Bondarenko, S. A. Trofymchuk, Dr. D. A. Lega, Prof. Dr. D. M. Volochnyuk

Modern organic chemistry is a titan supporting and reinforcing pharmaceutical, agricultural, food and material science products. Over the past decades, the organic compounds market has been evolving to meet all the research demands. In this regard, medicinal chemistry is especially dependent on available chemical space as subtle tuning of the molecule structure is required to create a drug with relevant physicochemical properties and a remarkable activity profile. The recent rapid evolution of synthetic methodology to deploy fluorine has brought fluorinated compounds to the spotlight of MedChem community. And now unique properties of fluorine still keep fascinating more and more as its justified installation into a molecular framework has a beneficial impact on membrane permeability, lipophilicity, metabolic stability, pharmacokinetic properties, conformation, pKa, etc. The backward influence of medicinal chemistry on organic synthesis has also changed the landscape of the latter towards new fluorinated topologies as well. Such complex relationships create a flexible and ever-changing ecosystem. Given that MedChem investigations strongly lean on the ability to reach suitable building blocks and the existence of reliable synthetic methods in this review we collected advances in the chemistry of respectful, but still enigmatic gem-difluorinated aza-heterocyclic building blocks.

现代有机化学是支持和加强制药、农业、食品和材料科学产品的巨人。在过去的几十年里,有机化合物市场一直在发展,以满足所有的研究需求。在这方面,药物化学特别依赖于可用的化学空间,因为需要对分子结构进行细微的调整,才能产生具有相关物理化学性质和显著活性的药物。最近部署氟的合成方法的快速发展使氟化化合物成为医学化学界的焦点。现在,氟的独特特性仍然越来越令人着迷,因为它被合理地安装到分子框架中,对膜渗透性、亲脂性、代谢稳定性、药代动力学特性、构象、pKa等都有有益的影响。药物化学对有机合成的落后影响也改变了后者向新的氟化拓扑结构的发展。这种复杂的关系创造了一个灵活多变的生态系统。鉴于MedChem的研究强烈依赖于获得合适构建块的能力以及可靠合成方法的存在,在这篇综述中,我们收集了令人尊敬但仍然神秘的宝石二氟氮杂环构建块的化学进展。
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引用次数: 0
Menthol-Based (Deep) Eutectic Solvents: A Review on Properties and Application in Extraction 薄荷醇基(深层)共晶溶剂:性质及其在萃取中的应用综述。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-20 DOI: 10.1002/tcr.202300267
Marharyta Cherniakova, Dr. Victoria Varchenko, Dr. Konstantin Belikov

In the last 10 years the interest in deep eutectic solvents (DESs) as a new class of green solvents has considerably increased. The emergence of numerous of hydrophobic DESs has stimulated intensive research into their application in extraction technologies, including sample preparation. As the properties of such systems are highly dependent on the properties of their components (hydrogen bond donors and acceptors) and can be finely tuned, DESs can be successfully used for the extraction of both metal ions and organic substances, including biomolecules. Despite the rapidly increasing number of publications on the use of DESs as an extraction medium, including review articles, information on the extraction properties of DESs in terms of their chemical composition has not yet been summarized. This review covers available literature data on the physicochemical properties of menthol-based eutectic solvents and the results of their practical application as an extraction medium. Also, the appropriateness of using the term “DES” for all mixtures with melting points lower than the melting points of their components is discussed.

在最近10 多年来,人们对深共晶溶剂(DESs)作为一类新的绿色溶剂的兴趣大大增加。大量疏水性DESs的出现促使人们深入研究其在提取技术中的应用,包括样品制备。由于这种系统的性质高度依赖于其组分(氢键供体和受体)的性质,并且可以进行微调,因此DESs可以成功地用于提取金属离子和有机物质,包括生物分子。尽管关于使用DESs作为提取介质的出版物(包括综述文章)数量迅速增加,但关于DESs的化学成分提取特性的信息尚未汇总。本文综述了薄荷醇基共晶溶剂的物理化学性质及其作为提取介质的实际应用结果。此外,还讨论了将“DES”一词用于熔点低于其组分熔点的所有混合物的适当性。
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引用次数: 0
Transition Metals-Based Water Splitting Electrocatalysts on Copper-Based Substrates: The Integral Role of Morphological Properties 铜基基底上的过渡金属基水分解电催化剂:形态性质的整体作用。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-19 DOI: 10.1002/tcr.202300228
Shankary Selvanathan, Pei Meng Woi, Vidhya Selvanathan, Mohammad Rezaul Karim, Kamaruzzaman Sopian, Md. Akhtaruzzaman

Electrocatalytic water splitting is a promising alternative to produce high purity hydrogen gas as the green substitute for renewable energy. Thus, development of electrocatalysts for both hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) are vital to improve the efficiency of the water splitting process particularly based on transition metals which has been explored extensively to replace the highly active electrocatalytic activity of the iridium and ruthenium metals-based electrocatalysts. In situ growth of the material on a conductive substrate has also been proven to have the capability to lower down the overpotential value significantly. On top of that, the presence of substrate has given a massive impact on the morphology of the electrocatalyst. Among the conductive substrates that have been widely explored in the field of electrochemistry are the copper based substrates mainly copper foam, copper foil and copper mesh. Copper-based substrates possess unique properties such as low in cost, high tensile strength, excellent conductor of heat and electricity, ultraporous with well-integrated hierarchical structure and non-corrosive in nature. In this review, the recent advancements of HER and OER electrocatalysts grown on copper-based substrates has been critically discussed, focusing on their morphology, design, and preparation methods of the nanoarrays.

电催化分解水是生产高纯度氢气的一种很有前途的替代品,是可再生能源的绿色替代品。因此,开发用于析氢反应(HER)和析氧反应(OER)的电催化剂对于提高水分解过程的效率至关重要,特别是基于过渡金属的电催化剂,过渡金属已被广泛探索以取代铱和钌金属基电催化剂的高活性电催化活性。该材料在导电基底上的原位生长也已被证明具有显著降低过电势值的能力。除此之外,基质的存在对电催化剂的形态产生了巨大影响。在电化学领域已被广泛探索的导电基底中,铜基基底主要是泡沫铜、铜箔和铜网。铜基基底具有成本低、抗拉强度高、导热性和导电性好、具有良好集成分级结构的超多孔性和无腐蚀性等独特性能。在这篇综述中,对在铜基衬底上生长的HER和OER电催化剂的最新进展进行了批判性的讨论,重点讨论了它们的形貌、设计和纳米阵列的制备方法。
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引用次数: 0
Design and Photonics of Merocyanine Dyes 酞菁染料的设计与光子学。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-18 DOI: 10.1002/tcr.202300262
Dr. Andrii V. Kulinich, Prof. Dr. Alexander A. Ishchenko

Merocyanines, thanks to their easily adjustable electronic structure, appear to be the most versatile and promising functional dyes. Their D–π–A framework offers ample opportunities for custom design through variations in both donor/acceptor end-groups and the π-conjugated polymethine chain, and leads to a broad range of practical properties, including noticeable solvatochromism, high polarizability/hyperpolarizabilities, and the ability to sensitize various physicochemical processes. Accordingly, merocyanines are applied and extensively studied in various fields, such as light-converting materials for optoelectronics, nonlinear optics, optical storage, solar cells, fluorescent probes, and antitumor agents in photodynamic therapy. This review encompasses both classical and novel more important publications on the structure–property relationships in merocyanines, with particular emphasis on the results by A.  I. Kiprianov and his followers in Institute of Organic Chemistry in Kyiv, Ukraine.

由于其易于调节的电子结构,花青素似乎是最通用和最有前途的功能染料。他们的D-π-A框架通过供体/受体端基和π-共轭多甲基甲酰胺链的变化为定制设计提供了充足的机会,并带来了广泛的实用性能,包括显著的溶剂化色度、高极化率/超极化率,以及增敏各种物理化学过程的能力。因此,亚花青在各个领域得到了广泛的应用和研究,例如用于光电子、非线性光学、光存储、太阳能电池、荧光探针和光动力治疗中的抗肿瘤剂的光转换材料。这篇综述涵盖了关于亚花青结构-性质关系的经典和新的更重要的出版物,特别强调了A。  我 Kiprianov和他的追随者在乌克兰基辅的有机化学研究所。
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引用次数: 0
Insights into Modeling Approaches in Chemistry: Assessing Ligand-Protein Binding Thermodynamics Based on Rigid-Flexible Model Molecules 化学建模方法的见解:基于刚性-柔性模型分子评估配体-蛋白质结合热力学。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-17 DOI: 10.1002/tcr.202300276
Prof. Dr. Igor V. Komarov, Prof. Dr. Volodymyr A. Bugrov, Anton Cherednychenko, Dr. Oleksandr O. Grygorenko

In the field of chemistry, model compounds find extensive use for investigating complex objects. One prime example of such object is the protein-ligand supramolecular interaction. Prediction the enthalpic and entropic contribution to the free energy associated with this process, as well as the structural and dynamic characteristics of protein-ligand complexes poses considerable challenges. This review exemplifies modeling approaches used to study protein-ligand binding (PLB) thermodynamics by employing pairs of conformationally constrained/flexible model molecules. Strategically designing the model molecules can reduce the number of variables that influence thermodynamic parameters. This enables scientists to gain deeper insights into the enthalpy and entropy of PLB, which is relevant for medicinal chemistry and drug design. The model studies reviewed here demonstrate that rigidifying ligands may induce compensating changes in the enthalpy and entropy of binding. Some “rules of thumb” have started to emerge on how to minimize entropy-enthalpy compensation and design efficient rigidified or flexible ligands.

在化学领域,模型化合物被广泛用于研究复杂物体。这种物体的一个主要例子是蛋白质-配体超分子相互作用。预测与该过程相关的焓和熵对自由能的贡献,以及蛋白质-配体复合物的结构和动力学特征,带来了相当大的挑战。这篇综述举例说明了通过使用构象约束/柔性模型分子对来研究蛋白质配体结合(PLB)热力学的建模方法。战略性地设计模型分子可以减少影响热力学参数的变量数量。这使科学家能够更深入地了解PLB的焓和熵,这与药物化学和药物设计有关。本文综述的模型研究表明,刚性化配体可能会引起结合焓和熵的补偿变化。关于如何最大限度地减少熵焓补偿和设计有效的刚性或柔性配体,一些“经验法则”已经开始出现。
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引用次数: 0
Layered Double Hydroxides as the Unique Product of Target Ionic Construction for Energy, Chemical, Foods, Cosmetics, Medicine and Ecology Applications 层状双氢氧化物作为目标离子结构的独特产物,用于能源、化学、食品、化妆品、医学和生态应用。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-17 DOI: 10.1002/tcr.202300260
Dr. Vadym Kovalenko, Dr. Valerii Kotok, Dr. Bohdan Murashevych

Layered Double Hydroxide (LDH) is an α-modification of the M-host (M2+) hydroxide, in which some part of the M-host cations is replaced by M-guest cations (M3+ or M4+). The emerging excess positive charge is compensated by the intercalation of anions into the interlayer space, which also contains water molecules. LDHs exhibit anion exchange properties. Targeted ionic design of LDHs via combining three components (M-host, M-guest cations, intercalated anions) allows the creation of a very wide range of highly efficient electrochemical, electrocatalytic, electrochromic substances, catalysts, ion exchangers, sorbents, color pigments, pharmacological drugs, food, and cosmetic additives. In this review, the structure and areas of application of LDHs are considered from the perspective of the targeted ionic design of a substance for a specific application.

层状双氢氧化物(LDH)是M-主体(M2+)氢氧化物的α-改性,其中部分M-主体阳离子被M-客体阳离子(M3+或M4+)取代。出现的过量正电荷通过阴离子嵌入层间空间来补偿,层间空间也包含水分子。LDH具有阴离子交换性质。通过结合三种成分(M-主体、M-客体阳离子、嵌入阴离子)对LDHs进行有针对性的离子设计,可以产生非常广泛的高效电化学、电催化、电致变色物质、催化剂、离子交换剂、吸附剂、色素、药理学药物、食品和化妆品添加剂。在这篇综述中,从特定应用物质的靶向离子设计的角度考虑了LDHs的结构和应用领域。
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引用次数: 0
Cyclizations of Alkenyl(Alkynyl)-Functionalized Quinazolinones and their Heteroanalogues: A Powerful Strategy for the Construction of Polyheterocyclic Structures 烯基(炔基)官能化喹唑啉酮及其杂环类似物的环化:构建多杂环结构的有力策略。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-13 DOI: 10.1002/tcr.202300255
Dr. Alla Vaskevych, Dr. Maryna Dekhtyar, Prof. Dr. Mykhailo Vovk

Quinazolin-4-one, its heteroanalogues, and derivatives represent an outstandingly important class of compounds in modern organic, medicinal, and pharmaceutical chemistry, as these molecular structures are noted for their wide synthetic and pharmacological potential. In the last years, ever-increasing research attention has been paid to quinazolinone derivatives bearing alkenyl and alkynyl substituents on the pyrimidinone nucleus. The original structural combination of synthetically powerful endocyclic amidine (or amidine-related) and exocyclic unsaturated moieties provides a driving force for cyclizations, which offer an efficient toolkit to construct a variety of fused pyrimidine systems with saturated N- and N,S-heterocycles. In this connection, the present review article is mainly aimed at systematic coverage of the progress in using alkenyl(alkynyl)quinazolinones and their heteroanalogues as convenient bifunctional substrates for regioselective annulation of small- and medium-sized heterocyclic nuclei. Much attention is paid to elucidating the structural and electronic effects of reagents on the regio- and stereoselectivity of the cyclizations as well as to clarifying the relevant reaction mechanisms.

喹唑啉-4-酮、其异类似物和衍生物是现代有机、医药和药物化学中一类非常重要的化合物,因为这些分子结构以其广泛的合成和药理学潜力而闻名。近年来,在嘧啶酮核上带有烯基和炔基取代基的喹唑啉酮衍生物受到了越来越多的研究关注。合成强大的内环脒(或脒相关)和外环不饱和部分的原始结构组合为环化提供了驱动力,这为构建各种具有饱和N-和N,S-杂环的稠合嘧啶系统提供了有效的工具。在这方面,本文主要旨在系统报道烯基(炔基)喹唑啉酮及其杂类似物作为中小型杂环核区域选择性环化的方便双功能底物的进展。人们非常关注阐明试剂的结构和电子对环化反应的区域和立体选择性的影响,以及阐明相关的反应机制。
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引用次数: 0
Recent Advances in Floating Photovoltaic Systems 浮动光伏系统的最新进展。
IF 6.6 2区 化学 Q1 Materials Science Pub Date : 2023-10-12 DOI: 10.1002/tcr.202300229
Asmaa Ahmed, Mohamed Elsakka, Nabil Elminshawy, Ayman Mohamed, Senthilarasu Sundaram

In recent years, floating photovoltaic (FPV) technologies have gained more importance as a key source of clean energy, particularly in the context of providing sustainable energy to buildings. The rise of land scarcity and the need to reduce carbon emissions have made FPV systems a cost-effective solution for generating electricity. This review article aims to explore the rapidly growing trend of floating PV systems, which can be a practical solution for regions with limited land areas. The article discusses the structure of the PV modules used in FPV plants and key factors that affect site suitability choice. Moreover, the article presents various techniques for cooling and cleaning FPV to keep optimal performance and discusses feasible trends and prospects for the technology. Finally, this paper proposes the potential integration of FPV systems with other technologies to enhance energy generation efficiency and discusses other research aimed at the advancement of the technology. By examining the various features of FPV systems, this review article contributes to understanding the advantages and challenges associated with using this sustainable energy technology in different regional contexts.

近年来,浮动光伏(FPV)技术作为清洁能源的关键来源变得越来越重要,特别是在为建筑提供可持续能源的背景下。土地稀缺的加剧和减少碳排放的需要使FPV系统成为一种具有成本效益的发电解决方案。这篇综述文章旨在探索浮动光伏系统的快速发展趋势,这对于土地面积有限的地区来说是一个实用的解决方案。本文讨论了FPV发电厂使用的光伏组件的结构以及影响选址的关键因素。此外,本文还介绍了FPV的各种冷却和清洁技术,以保持最佳性能,并讨论了该技术的可行趋势和前景。最后,本文提出了FPV系统与其他技术的潜在集成,以提高能源生产效率,并讨论了旨在推进该技术的其他研究。通过研究FPV系统的各种特征,这篇综述文章有助于理解在不同地区背景下使用这种可持续能源技术的优势和挑战。
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引用次数: 0
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