Journal of Chemical Sciences最新文献_第7页

Correction to: PyCRDFT: A Python package to evaluate chemical reactivity descriptors within conceptual DFT PyCRDFT：一个Python包，用于在概念DFT中评估化学反应性描述符

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02520-z

Oscar Xavier Guerrero-Gutiérrez, Ashley Acosta-García, Alberto Vela

引用次数: 0

Spectral tuning in cyanobacteriochrome 蓝藻色素的光谱调谐

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02534-7

Samidh Ghosh, Pradipta Dey, Debashree Ghosh

The cyanobacteriochromes are characterized by chromophores that are akin to phytochromes, but with a much larger variability in their spectral characteristics. In this study, we aim to unearth the reason for this increased variability in their spectral features. We employ a combination of high-level quantum mechanical and molecular mechanical calculations for this purpose. Quite surprisingly, we observe that instead of the electrostatic effect, it is predominantly the cavity effect of the protein that brings about a structural change of the chromophore, leading to a spectral shift. We also attempt to decipher the individual contribution of the amino acid residues near the cavity, which interact significantly with the chromophore. Understanding the subtle details will help these photoreceptor proteins to emerge as a promising source of optogenetic tools in near future.

Graphical abstract

In this work we have elucidated the spectral tuning mechanism in a cyanobacteriochrome. The blue shift of absorption spectra is governed by the structural effect of the protein rather than the electrostatic effect. We have proposed a general protocol to calculate this spectral shift using hybrid QM/MM approaches in photoreceptors.

The alternative text for this image may have been generated using AI.

蓝藻色素的特点是与光敏色素类似的发色团，但在其光谱特征上具有更大的可变性。在这项研究中，我们的目标是揭示其光谱特征变异性增加的原因。为此，我们采用了高级量子力学和分子力学计算的结合。令人惊讶的是，我们观察到，导致发色团结构变化的主要是蛋白质的空腔效应，而不是静电效应，从而导致光谱位移。我们还试图破译氨基酸残基在腔附近的个体贡献，这与发色团显着相互作用。了解这些细微的细节将有助于这些光感受器蛋白在不久的将来成为光遗传学工具的一个有希望的来源。在这项工作中，我们阐明了蓝藻色素的光谱调谐机制。吸收光谱的蓝移是由蛋白质的结构效应而不是静电效应决定的。我们提出了一个通用的协议来计算这种光谱位移使用混合QM/MM方法在光感受器。此图像的替代文本可能是使用AI生成的。

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引用次数: 0

Hydrogen bond potentials for some HCN and HNC complexes 一些HCN和HNC配合物的氢键电位

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02530-x

Shashank Sahu, Amresh Kumar, Elangannan Arunan

Though hydrogen bonding has been discussed for over a century now, no hydrogen bonding potential has been proposed yet. In recent years, Shahi and Arunan [Phys. Chem. Chem. Phys. 16(42), 22935–22952 (2014)] and Hays et al. [Nature Chem 14(7), 811–815 (2022)] reported results that suggested that HNC has stronger intermolecular interaction than HCN, though both have nearly identical dipole moment. Theoretical estimation on charges indicated that the H in HNC has a higher charge than that in HCN. This suggested that the HCN/HNC interaction could be charge-dipole and the potential could show r⁻² dependence. We examined the potential energy curves of HCN/HNC complexes with HB acceptors, including HF, HCN, HNC, C₂H₄, C₂H₂, and Ar through MP2/(full)/aug-cc-PVTZ level of calculations. The initial three acceptors possess significant dipole moments, the subsequent two exhibit a quadrupole moment, and the last acceptor, Ar, features a spherical electron cloud on average. Depending on the acceptor, the interactions could vary as charge-dipole, charge-quadrupole, and charge-induced dipole. Our results show that the attractive part of the potentials do vary as r⁻ⁿ as expected for these interactions, though all of them have a geometry that could be characterized as hydrogen bonded. This work confirms that hydrogen bonding cannot be attributed to any single physical force.

Graphical Abstract

Hydrogen bond potential energy curve for the HF⋯HCN and C2H2⋯HCN complexes show 1/r² and 1/r³ dependence as expected for chargedipole and charge-quadrupole interactions. This shows that the common description of hydrogen bonding as dipole-dipole interaction is inaccurate

The alternative text for this image may have been generated using AI.

虽然关于氢键的讨论已经有一个多世纪了，但至今还没有提出氢键的潜力。近年来，Shahi和Arunan[物理学家]。化学。化学。Phys. 16(42), 22935-22952(2014)]和Hays等人[Nature Chem 14(7), 811-815(2022)]报道的结果表明，HNC比HCN具有更强的分子间相互作用，尽管两者具有几乎相同的偶极矩。电荷的理论估计表明，HNC中的H比HCN中的H具有更高的电荷。这表明HCN/HNC相互作用可能是电荷偶极子相互作用，并且势可能表现为r−2依赖关系。我们通过MP2/(full)/aug-cc-PVTZ水平的计算，检测了含HB受体的HCN/HNC配合物的势能曲线，包括HF、HCN、HNC、C2H4、C2H2和Ar。最初的三个受体具有显著的偶极矩，随后的两个受体具有四极矩，最后一个受体Ar平均具有球形电子云。根据受体的不同，相互作用可以变化为电荷偶极子、电荷四极子和电荷诱导偶极子。我们的结果表明，势的吸引部分确实随这些相互作用的r - n而变化，尽管它们都具有可以表征为氢键的几何形状。这项工作证实，氢键不能归因于任何单一的物理力。图表摘要HF⋯HCN和C2H2⋯HCN配合物的氢键势能曲线显示电荷偶极子和电荷四极子相互作用的1/r2和1/r3依赖关系。这表明，将氢键描述为偶极子-偶极子相互作用是不准确的。该图像的替代文本可能是使用AI生成的。

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引用次数: 0

Vibrational dephasing of a Morse oscillator 莫尔斯振荡器的振动减相

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02518-7

Sushanta Dattagupta

An exact analysis of the evolution of the density operator from an arbitrary initial state is presented for an anharmonic Morse potential. The evolution is decoherent due to a quantum environment modeled as an infinite set of bosonic excitations. The treatment clearly brings out the effect of anharmonicity on the decoherence time beyond the harmonic limit.

Graphical Abstract

An exact analysis of the evolution of the density operator from an arbitrary initial state is presented for an anharmonic Morse potential. The evolution is decoherent because of the presence of a quantum environment that is viewed as a collection of an infinite set of bosonic excitations. The treatment clearly brings out the effect of anharmonicity on the decoherence time beyond the harmonic limit.

The alternative text for this image may have been generated using AI.

本文对非调和摩尔斯势从任意初始态开始的密度算符的演化作了精确的分析。演化是退相干的，因为量子环境被建模为无限的玻色子激发集。这种处理清楚地揭示了非调和性对超过谐波极限的退相干时间的影响。摘要本文对非调和摩尔斯势的密度算子从任意初始状态的演化进行了精确分析。这种演化是退相干的，因为存在一个量子环境，这个环境被看作是无限玻色子激发的集合。这种处理清楚地揭示了非调和性对超过谐波极限的退相干时间的影响。此图像的替代文本可能是使用AI生成的。

引用次数: 0

Stereochemical regulation of cationic order in supramolecular ionic crystals 超分子离子晶体中阳离子秩序的立体化学调控

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-22 DOI: 10.1007/s12039-026-02523-w

Kiyonori Takahashi, Daiki Watanabe, Yu Ohshima, Hiroyasu Sato, Kazuya Kubo, Shin-Ichiro Noro, Takayoshi Nakamura

To investigate the role of stereochemistry in supramolecular assembly, we constructed a supramolecular system incorporating crown ether derivatives bearing chiral centers. Supramolecular systems were constructed in [Ni(dmit)₂]⁻ salts by 4-aminopyridinium (4-ApyH⁺) and chiral crown ether isomers: trans-anti-trans-dicyclohexano[18]crown-6 (tat-DCH18C6) or trans-syn-trans-dicyclohexano[18]crown-6 (tst-DCH18C6). Racemic crystals of (4-ApyH⁺)(tat-DCH18C6)[Ni(dmit)₂]⁻ (1) and (4-ApyH⁺)(tst-DCH18C6)[Ni(dmit)₂]⁻ (2) have one-dimensional (1D) supramolecular chains via N–H···O hydrogen bonds between 4-ApyH⁺ and crown ether derivatives, but the stereochemistry of the crown ether derivatives affects the geometric structure of the supramolecular 1D chain. Crystal 1 adopted space group Pnc2, with the supramolecular cations arranged in a zigzag 1D manner. Crystal 2 had space group P-1, with a linear 1D chain of supramolecular cation. Disorder was observed in the 4-ApyH⁺ cations in both structures, suggesting the presence of molecular space allowing dynamic behaviour. Temperature dependence of the molar magnetic susceptibility in both crystals showed antiferromagnetic interaction between [Ni(dmit)₂]⁻ anions. The subtle stereochemical differences in the crown ether suggest controllability of the supramolecular assembly pattern, the space available for the molecular motion of the cation, and the strength of magnetic interactions mediated by the arrangement of the magnetic anion. This provides a foundation for designing novel functional molecular materials with coupling between dynamic properties and electronic functions.

Graphical abstract

Chiral crown ether stereochemistry directs supramolecular assembly, resulting in zigzag and linear cation chains. This control regulates cationic dynamic space and modulates antiferromagnetic interactions, expecting a link between structure, dynamics, and electronic functions.

The alternative text for this image may have been generated using AI.

为了研究立体化学在超分子组装中的作用，我们构建了一个包含带手性中心的冠醚衍生物的超分子体系。用4-氨基吡啶（4-ApyH+）和手性冠醚异构体在[Ni(dmit)2]−盐中构建了超分子体系：反-反-反-双环己酸[18]冠-6 （tta - dch18c6）或反-顺-反-双环己酸[18]冠-6 （st- dch18c6）。（4-ApyH+）（t - dch18c6）[Ni(dmit)2]−(1)和（4-ApyH+）（t - dch18c6）[Ni(dmit)2]−(2)的外消旋晶体通过4-ApyH+与冠醚衍生物之间的N-H···O氢键形成一维超分子链，但冠醚衍生物的立体化学性质影响了超分子一维链的几何结构。晶体1采用空间群Pnc2，超分子阳离子呈一维之字形排列。晶体2具有空间群P-1，具有线性一维超分子阳离子链。在这两种结构中，4-ApyH+阳离子被观察到无序，表明存在允许动态行为的分子空间。两种晶体中摩尔磁化率的温度依赖性表明[Ni(dmit)2]−阴离子之间存在反铁磁相互作用。冠醚中细微的立体化学差异表明超分子组装模式的可控性，阳离子分子运动的可用空间，以及磁性阴离子排列介导的磁相互作用强度。这为设计具有动态性能和电子功能耦合的新型功能分子材料提供了基础。手性冠醚立体化学指导超分子组装，产生之字形和线性阳离子链。这种控制调节阳离子动态空间和调节反铁磁相互作用，期望在结构、动力学和电子功能之间建立联系。此图像的替代文本可能是使用AI生成的。

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引用次数: 0

Polybenzimidazole cross-linked with polymeric ionic liquid to develop PEM 聚苯并咪唑与高分子离子液体交联制备PEM

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-18 DOI: 10.1007/s12039-026-02525-8

Akhil Gorre, Harilal, Shuvra Singha, Tushar Jana

Ionic liquids (ILs) have received considerable attention in the development of high temperature proton exchange membrane (HT-PEM) because of their unique ability to help in achieving high conductivity at higher temperature though the issues associated with leaching of ILs at higher temperatures yet to be resolved. In order to overcome this disadvantage, herein, we report the development of cross-linked HT-PEMs designed from phenyl substituted pyridine bridged oxy-polybenzimidazole (Ph-PyOPBI) and cross-linkable polymeric ionic liquid (cPIL). The cross-linking between Ph-PyOPBI and cPIL significantly improved the phosphoric acid (PA) uptake and proton conductivity of the resulting HT-PEMs. The cross-linked membranes were prepared with 10%, 20%, 30%, 40% of cPIL with respect to Ph-PyOPBI polymer weight and their HT-PEM properties were studied. All the four cross-linked membranes were found to be completely stable in 85% PA while the pristine Ph-PyOPBI membrane was stable only up to 75% PA. The reason for such remarkable stability of cross-linked Ph-PyOPBI in high acid concentration is due to the cross-linking interactions with the cPIL. The membrane containing 10% cPIL exhibited a proton conductivity of 0.053 S cm^–1 at 160 °C which is higher than the pristine Ph-PyOPBI membrane (0.015 S cm^–1 at 160 °C).

Graphical abstract

Proton Exchange Membrane (PEM) with improved properties for the use in high-temperature PEM fuel cell has been developed by cross-linking the pyridine-bridged polybenzimidazole chains through a cross-linkable polymeric ionic liquid.

The alternative text for this image may have been generated using AI.

离子液体（ILs）在高温质子交换膜（HT-PEM）的开发中受到了相当大的关注，因为它们具有在高温下实现高导电性的独特能力，尽管离子液体在高温下浸出的相关问题尚未解决。为了克服这一缺点，本文报道了由苯基取代吡啶桥接氧聚苯并咪唑（Ph-PyOPBI）和交联聚合物离子液体（cPIL）设计的交联HT-PEMs。Ph-PyOPBI和cPIL之间的交联显著提高了所得到的HT-PEMs的磷酸（PA）摄取和质子电导率。分别以Ph-PyOPBI聚合物质量的10%、20%、30%、40%的cPIL制备交联膜，并对其HT-PEM性能进行了研究。四种交联膜在85% PA范围内完全稳定，而原始Ph-PyOPBI膜仅在75% PA范围内稳定。交联Ph-PyOPBI在高酸浓度下具有如此显著的稳定性的原因是与cPIL的交联相互作用。含10% cPIL的膜在160°C时的质子电导率为0.053 S cm-1，高于原始Ph-PyOPBI膜（160°C时为0.015 S cm-1）。摘要通过可交联的聚合物离子液体，将吡啶桥接的聚苯并咪唑链交联，研制出了性能改进的高温质子交换膜燃料电池。此图像的替代文本可能是使用AI生成的。

{"title":"Polybenzimidazole cross-linked with polymeric ionic liquid to develop PEM","authors":"Akhil Gorre,  Harilal, Shuvra Singha, Tushar Jana","doi":"10.1007/s12039-026-02525-8","DOIUrl":"10.1007/s12039-026-02525-8","url":null,"abstract":"<div><p>Ionic liquids (ILs) have received considerable attention in the development of high temperature proton exchange membrane (HT-PEM) because of their unique ability to help in achieving high conductivity at higher temperature though the issues associated with leaching of ILs at higher temperatures yet to be resolved. In order to overcome this disadvantage, herein, we report the development of cross-linked HT-PEMs designed from phenyl substituted pyridine bridged oxy-polybenzimidazole (Ph-PyOPBI) and cross-linkable polymeric ionic liquid (cPIL). The cross-linking between Ph-PyOPBI and cPIL significantly improved the phosphoric acid (PA) uptake and proton conductivity of the resulting HT-PEMs. The cross-linked membranes were prepared with 10%, 20%, 30%, 40% of cPIL with respect to Ph-PyOPBI polymer weight and their HT-PEM properties were studied. All the four cross-linked membranes were found to be completely stable in 85% PA while the pristine Ph-PyOPBI membrane was stable only up to 75% PA. The reason for such remarkable stability of cross-linked Ph-PyOPBI in high acid concentration is due to the cross-linking interactions with the cPIL. The membrane containing 10% cPIL exhibited a proton conductivity of 0.053 S cm<sup>–1</sup> at 160 °C which is higher than the pristine Ph-PyOPBI membrane (0.015 S cm<sup>–1</sup> at 160 °C).</p><h3>Graphical abstract</h3><p>Proton Exchange Membrane (PEM) with improved properties for the use in high-temperature PEM fuel cell has been developed by cross-linking the pyridine-bridged polybenzimidazole chains through a cross-linkable polymeric ionic liquid.</p>\u0000<div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148009064","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

Paratungstate-type polyoxometalate: Synthesis, crystal structure and electrochemical studies toward a possible storage system 仲钨酸盐型多金属氧酸盐：合成、晶体结构及可能存储系统的电化学研究

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-18 DOI: 10.1007/s12039-026-02527-6

Shalini Sanjay Mishra, Debu Jana, Samar K Das

We successfully synthesized a new sodium-manganese paratungstate-B cluster containing compound, Na₂[{Mn(H₂O)₃}₂{Mn(H₂O)₄}₂{H₂W₁₂O₄₂}]·6H₂O (Na-POM) using a straightforward, one-pot aqueous method. We confirmed its structure using single-crystal X-ray crystallography along with various spectroscopic and microscopic techniques. The {H₂W₁₂O₄₂}¹⁰⁻ cluster unit, which is present in the crystal structure denoted it as a paratungstate-B polyoxometalate (POM). In the concerned crystal structure, the Na⁺ cations occupy the interstitial positions between the paratungstate clusters and possibly create pathways that allow Na⁺ ions to move relatively easily. This structural advantage prompted us to perform electrochemical studies toward charging and discharging for a possible aqueous alkali metal storage system. Na-POM shows decent cycling stability over 50 cycles, retaining 65% of its initial capacity and delivering a specific discharge capacity of 37 mA h g⁻¹ at 350 mA g⁻¹ current density. These findings pave a pathway to use POMs and POM-based materials in the area of energy storage applications, especially in aqueous sodium-ion batteries.

Graphical abstract

In this work, we have synthesized a Na-Mn-containing paratungstate-B polyoxometalate compound, Na₂[{Mn(H₂O)₃}₂{Mn(H₂O)₄}₂{H₂W₁₂O₄₂}]·6H₂O (Na-POM), and characterized it by single-crystal X-ray crystallography, including routine spectroscopic and microscopic analyses. Interestingly, Na-POM acts as a storage material, exhibiting a specific discharge capacity of 37 mA h g⁻¹ at a current density of 350 mA g⁻¹ in an acidic aqueous NaCl electrolyte.

The alternative text for this image may have been generated using AI.

我们成功地合成了一种新的含仲钨酸钠-锰簇化合物Na2[{Mn(H2O)3}2{Mn(H2O)4}2{H2W12O42}]·6H2O （Na-POM）。我们利用单晶x射线晶体学以及各种光谱和显微技术证实了它的结构。晶体结构中的{H2W12O42}10−簇单元表示其为仲钨酸盐- b多金属氧酸盐（POM）。在相关的晶体结构中，Na+阳离子占据了仲钨酸盐簇之间的间隙位置，并可能创造了允许Na+离子相对容易移动的途径。这种结构上的优势促使我们对一种可能的水性碱金属存储系统的充放电进行电化学研究。在50次循环中，Na-POM表现出良好的循环稳定性，保持了65%的初始容量，在350 mA g - 1电流密度下提供了37 mA h g - 1的放电容量。这些发现为pom和pom基材料在储能应用领域，特别是在水钠离子电池中的应用铺平了道路。本文合成了一种含na -Mn的副钨酸盐- b多金属氧酸化合物Na2[{Mn(H2O)3}2{Mn(H2O)4}2{H2W12O42}]·6H2O (Na-POM)，并通过单晶x射线晶体学，包括常规光谱和显微分析对其进行了表征。有趣的是，Na-POM作为一种存储材料，在酸性水溶液NaCl电解质中，当电流密度为350 mA g−1时，其放电比容量为37 mA h g−1。此图像的替代文本可能是使用AI生成的。

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引用次数: 0

Self-assembly and structural characterization of fluorine-decorated rhenium(I) heteroleptic metallocages 氟修饰铼(I)异交金属位的自组装和结构表征

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-15 DOI: 10.1007/s12039-026-02526-7

Bharathi Bhanoth, W Keerthi, Reema L Borkar, Malaichamy Sathiyendiran

A fluorinated tripodal ligand, 1,3,5-tris(5,6-difluorobenzimidazol-1-ylmethyl)benzene (L), was designed, synthesized, and characterized. Ligand L was subsequently employed as building block to prepare fluorinated metallocages (1 = fac-[{Re(CO)₃(bim)}₃(L)] and 2 = fac-[{Re(CO)₃(Fbim)}₃(L)]) via a one-pot approach using Re₂(CO)₁₀ and benzimidazole (bim-H)/5,6-difluorobenzimidazole (Fbim-H). Both the metallocages were characterized using ATR-IR, NMR spectroscopy and mass spectrometry. The NMR spectra of the cages displayed simple and symmetrical patterns, with characteristic upfield and downfield shifts for the protons of both coordinated ligands, indicating that the synthesized complexes adopt the expected cage architecture.

Graphical abstract

A fluorinated tripodal ligand (L) was synthesized and used to construct two fluorinated Re(I) metallocages via a one-pot method. ATR-FTIR, ¹H NMR, and mass spectrometry confirmed their formation. Simple, symmetric NMR patterns with characteristic shifts confirmed coordination and the expected cage architecture.

The alternative text for this image may have been generated using AI.

设计、合成并表征了一种氟化三足配体1,3,5-三（5,6-二氟苯并咪唑-1-基甲基）苯(L)。随后，以配体L为构建块，以Re2(CO)10和苯并咪唑(bm - h)/5,6-二氟苯并咪唑（fbm - h）为原料，采用一锅法制备了含氟金属位(1 = fac-[{Re(CO)3(bim)}3(L)]和2 = fac-[{Re(CO)3（Fbim)}3(L)]）。用ATR-IR、NMR和质谱对两种金属进行了表征。笼型结构的核磁共振谱显示出简单对称的模式，两种配体的质子都有明显的上场和下场偏移，表明合成的配合物采用了预期的笼型结构。合成了一种氟化三脚配体(L)，并通过一锅法制备了两种氟化稀土金属位。ATR-FTIR、¹H NMR和质谱证实了它们的形成。具有特征移位的简单对称NMR模式确认了协调和预期的笼结构。此图像的替代文本可能是使用AI生成的。

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引用次数: 0

Synergism in bimetallic catalytic systems: Fundamentals, synthesis, and applications 双金属催化体系中的协同作用：基本原理、合成和应用

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-15 DOI: 10.1007/s12039-026-02507-w

Saibalendu Sarkar, Balaji R Jagirdar

Bimetallic nanoparticles represent a paradigm shift in catalyst design, where the synergistic interaction between the two metals often results in performance that surpasses the mere sum of their individual contributions. This mini-review delves into the fundamental origins of this synergism, unravelling how electronic effects (e.g., d-band center shifts) and geometric effects (e.g., alloy, core-shell, and intermetallic structures) collectively contribute to the enhancement of the activity, selectivity, and stability. The predictive power for rational catalyst design, moving beyond traditional trial-and-error approaches using Density functional theory (DFT) will be discussed. The review further surveys accessible synthetic strategies, from co-reduction and solvothermal to biogenic methods, highlighting their role in tailoring nanostructures. Applications across catalysis, from selective hydrogenation and CO₂ reduction to SERS, are categorized by metal combinations (precious-precious, precious-earth-abundant, earth-abundant-earth-abundant), providing a roadmap for targeted catalyst development. Finally, perspectives on overcoming key challenges in scalability, mechanistic understanding via operando spectroscopy, and the future integration of AI and ML to accelerate the discovery of next-generation bimetallic catalysts have also been presented.

Graphical abstract

Bimetallic catalytic systems generated via combinations of noble and earth-abundant metals for the synthesis of a variety of heterostructures and their diverse applications.

The alternative text for this image may have been generated using AI.

双金属纳米颗粒代表了催化剂设计的范式转变，两种金属之间的协同作用通常会导致性能超过其单个贡献的总和。这篇小型综述深入探讨了这种协同作用的基本起源，揭示了电子效应（如d波段中心位移）和几何效应（如合金、核壳和金属间结构）如何共同促进活性、选择性和稳定性的增强。我们将讨论利用密度泛函理论（DFT）超越传统的试错方法的合理催化剂设计的预测能力。这篇综述进一步调查了从共还原、溶剂热法到生物源法等可行的合成策略，强调了它们在定制纳米结构中的作用。从选择性加氢和二氧化碳还原到SERS，催化中的应用按金属组合（贵金属-贵金属、贵金属-富土、富土-富土）进行分类，为有针对性的催化剂开发提供了路线图。最后，还介绍了克服可扩展性、通过operando光谱理解机理以及AI和ML的未来集成以加速发现下一代双金属催化剂的关键挑战的观点。图示：通过贵金属和富地金属的结合产生的双金属催化体系，用于合成各种异质结构及其各种应用。此图像的替代文本可能是使用AI生成的。

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引用次数: 0

Control of magnetic exchange coupling by cation exchange through dibenzo[18]crown-6 channels in [Ni(dmit)2] crystals [Ni(dmit)2]晶体中二苯并[18]冠-6通道阳离子交换控制磁交换耦合

IF 2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Chemical Sciences

Pub Date : 2026-05-15 DOI: 10.1007/s12039-026-02529-4

Sho Nagata, Jun Manabe, Kaya Oshima, Takayoshi Nakamura, Sadafumi Nishihara

Artificial ion channels have attracted considerable attention in the fields of ion separation, energy conversion, and biosensing. Coupling ion channel-derived functions with spin arrangement in crystals can enable control of magnetic exchange interactions. This study focuses on Na(dibenzo[18]crown-6)[Ni(dmit)₂](CH₃CN)₂ (1), which comprises [Ni(dmit)₂] units with S = 1/2 and a supramolecular cation channel formed by the one-dimensional arrangement of dibenzo[18]crown-6 including Na⁺. When 1 was immersed in aqueous solutions containing alkali metal cations, the Na⁺ ions in the crystal were replaced by K⁺, Rb⁺, or Cs⁺ ions from the solution while maintaining crystallinity. This ion-exchange process was accompanied by the release of CH₃CN molecules from the crystal and the uptake of water molecules from solution. Furthermore, although the temperature-dependent magnetic susceptibility of 1 shows ferromagnetic behaviour (Curie–Weiss model: θ = +0.05 K), those of the ion-exchanged crystals were reproduced by the dimer model (K⁺, Rb⁺: dimer model, J/k_B = −797 and −862 K, respectively) and the Curie–Weiss model (Cs⁺:θ = −31.2 K). These results provide a potential approach for controlling magnetic properties through solid-state ion exchange and provide important insights for the development of ion-responsive magnetic sensors and low-dimensional magnetic materials.

Graphical abstract

Ion exchange through the dibenzo[18]crown-6 channels in Na(dibenzo[18]crown-6)[Ni(dmit)₂](CH₃CN)₂ replaces Na⁺ with K⁺, Rb⁺, or Cs⁺ ions while preserving crystallinity. This process involves acetonitrile release and water uptake, converting ferromagnetic interactions into antiferromagnetic interactions between [Ni(dmit)₂]⁻ anions.

The alternative text for this image may have been generated using AI.

人工离子通道在离子分离、能量转换和生物传感等领域受到广泛关注。耦合离子通道衍生函数与晶体中的自旋排列可以实现磁交换相互作用的控制。本研究主要研究Na（二苯并[18]冠-6）[Ni(dmit)2](CH3CN)2(1)，它由S = 1/2的[Ni(dmit)2]单元和含Na+的二苯并[18]冠-6一维排列形成的超分子阳离子通道组成。当1浸入含有碱金属阳离子的水溶液中时，晶体中的Na+离子被溶液中的K+、Rb+或Cs+离子取代，同时保持结晶度。这个离子交换过程伴随着从晶体中释放CH3CN分子和从溶液中吸收水分子。此外，虽然1的温度相关磁化率表现出铁磁行为（居里-魏斯模型：θ = +0.05 K），但离子交换晶体的磁化率由二聚体模型（K+， Rb+：二聚体模型，J/kB分别= - 797和- 862 K）和居里-魏斯模型（Cs+:θ = - 31.2 K）再现。这些结果为通过固态离子交换控制磁性提供了一种潜在的方法，并为离子响应磁传感器和低维磁性材料的发展提供了重要的见解。在Na(dibenzo[18]crown-6)[Ni(dmit)2](CH3CN)2中，通过二苯并[18]crown-6通道进行交换，用K+、Rb+或Cs+离子取代Na+，同时保持结晶度。这个过程包括乙腈的释放和水的吸收，将铁磁相互作用转化为[Ni(dmit)2]−阴离子之间的反铁磁相互作用。此图像的替代文本可能是使用AI生成的。

{"title":"Control of magnetic exchange coupling by cation exchange through dibenzo[18]crown-6 channels in [Ni(dmit)2] crystals","authors":"Sho Nagata, Jun Manabe, Kaya Oshima, Takayoshi Nakamura, Sadafumi Nishihara","doi":"10.1007/s12039-026-02529-4","DOIUrl":"10.1007/s12039-026-02529-4","url":null,"abstract":"<div><p>Artificial ion channels have attracted considerable attention in the fields of ion separation, energy conversion, and biosensing. Coupling ion channel-derived functions with spin arrangement in crystals can enable control of magnetic exchange interactions. This study focuses on Na(dibenzo[18]crown-6)[Ni(dmit)<sub>2</sub>](CH<sub>3</sub>CN)<sub>2</sub> (<b>1</b>), which comprises [Ni(dmit)<sub>2</sub>] units with <i>S</i> = 1/2 and a supramolecular cation channel formed by the one-dimensional arrangement of dibenzo[18]crown-6 including Na<sup>+</sup>. When <b>1</b> was immersed in aqueous solutions containing alkali metal cations, the Na<sup>+</sup> ions in the crystal were replaced by K<sup>+</sup>, Rb<sup>+</sup>, or Cs<sup>+</sup> ions from the solution while maintaining crystallinity. This ion-exchange process was accompanied by the release of CH<sub>3</sub>CN molecules from the crystal and the uptake of water molecules from solution. Furthermore, although the temperature-dependent magnetic susceptibility of <b>1</b> shows ferromagnetic behaviour (Curie–Weiss model: <i>θ</i> = +0.05 K), those of the ion-exchanged crystals were reproduced by the dimer model (K<sup>+</sup>, Rb<sup>+</sup>: dimer model, <i>J</i>/<i>k</i><sub>B</sub> = −797 and −862 K, respectively) and the Curie–Weiss model (Cs<sup>+</sup>:<i>θ</i> = −31.2 K). These results provide a potential approach for controlling magnetic properties through solid-state ion exchange and provide important insights for the development of ion-responsive magnetic sensors and low-dimensional magnetic materials.</p><h3>Graphical abstract</h3><p>Ion exchange through the dibenzo[18]crown-6 channels in Na(dibenzo[18]crown-6)[Ni(dmit)<sub>2</sub>](CH<sub>3</sub>CN)<sub>2</sub> replaces Na<sup>+</sup> with K<sup>+</sup>, Rb<sup>+</sup>, or Cs<sup>+</sup> ions while preserving crystallinity. This process involves acetonitrile release and water uptake, converting ferromagnetic interactions into antiferromagnetic interactions between [Ni(dmit)<sub>2</sub>]<sup>−</sup> anions.</p><div><figure><div><div><picture><source><img></source></picture><span>The alternative text for this image may have been generated using AI.</span></div></div></figure></div></div>","PeriodicalId":616,"journal":{"name":"Journal of Chemical Sciences","volume":"138 2","pages":""},"PeriodicalIF":2.0,"publicationDate":"2026-05-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147938605","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}

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