Inorganics最新文献_第4页

Nb2S4(CS2NH2)4—A New Precursor for NbS2 and Its Transition Metal Inserted Derivatives Nb2S4(CS2NH2)4--NbS2 及其过渡金属插入衍生物的新前体

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-14 DOI: 10.3390/inorganics11120478

S. Mangelsen, Patrick Zimmer, Christian Näther, W. Bensch

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Entropy-Enthalpy Compensation in Ti-V-Mn-Cr BCC Alloys Used as Hydrogen Storage Materials 用作储氢材料的 Ti-V-Mn-Cr BCC 合金中的熵焓补偿

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-14 DOI: 10.3390/inorganics11120479

Chourouk Kefi, J. Huot

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State-of-the-Art and Progress in Metal-Hydrogen Systems 金属氢系统的最新技术和进展

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-11 DOI: 10.3390/inorganics11120476

T. Humphries, C. Buckley, M. Paskevicius, Torben R. Jensen

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A Single-Stack Output Power Prediction Method for High-Power, Multi-Stack SOFC System Requirements 适用于大功率多堆叠 SOFC 系统要求的单堆叠输出功率预测方法

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-06 DOI: 10.3390/inorganics11120474

Daihui Zhang, Jiangong Hu, Wei Zhao, Meilin Lai, Zilin Gao, Xiaolong Wu

{"title":"A Single-Stack Output Power Prediction Method for High-Power, Multi-Stack SOFC System Requirements","authors":"Daihui Zhang, Jiangong Hu, Wei Zhao, Meilin Lai, Zilin Gao, Xiaolong Wu","doi":"10.3390/inorganics11120474","DOIUrl":"https://doi.org/10.3390/inorganics11120474","url":null,"abstract":"The prediction of stack output power in solid oxide fuel cell (SOFC) systems is a key technology that urgently needs improvement, which will promote SOFC systems towards high-power multi-stack applications. The accuracy of power prediction directly determines the control effect and working condition recognition accuracy of the SOFC system controller. In order to achieve this goal, a genetic algorithm back propagation (GA-BP) neural network is constructed to predict output power in the SOFC system. By testing 40 sets of sample data collected from the experimental platform, it is found that the GA-BP method overcomes the limitation of the traditional back propagation (BP) method—falling into local optima. Further analysis shows that the average relative error of GA-BP has decreased to 1%. The reduction of the relative error improves the accuracy of the prediction results and the average prediction accuracy. Compared with the long short-term memory (LSTM) and BP algorithm, the GA-BP prediction model significantly reduces the relative error of power output prediction, which provides a solid foundation for multi-stack SOFC systems.","PeriodicalId":13572,"journal":{"name":"Inorganics","volume":"2 3","pages":""},"PeriodicalIF":2.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138595729","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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The Cryptic Nature of Fe-S Clusters: A Case Study of the Hepatitis B HBx Oncoprotein Fe-S 簇的隐秘性：乙型肝炎 HBx 肿瘤蛋白案例研究

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-06 DOI: 10.3390/inorganics11120475

Trent Quist, Jiahua Chen, Alex MacNeil, M. Pandelia

{"title":"The Cryptic Nature of Fe-S Clusters: A Case Study of the Hepatitis B HBx Oncoprotein","authors":"Trent Quist, Jiahua Chen, Alex MacNeil, M. Pandelia","doi":"10.3390/inorganics11120475","DOIUrl":"https://doi.org/10.3390/inorganics11120475","url":null,"abstract":"Fe-S clusters are ubiquitous inorganic cofactors found in proteins across all domains of life, including viruses. Their prevalence stems from their unique redox and structural plasticity that supports functions ranging from electron transfer and catalysis to stabilization of protein structure. Although the ability of Fe-S clusters to exchange electrons is often functionally crucial, it can also act as an Achilles heel when these cofactors are exposed to oxidizing conditions, often leading to their degradation. This O2 sensitivity has rendered certain Fe-S clusters untraceable, particularly when the nascent proteins are isolated under ambient conditions. As a consequence of this O2 sensitivity, a growing number of proteins with roles in viral infection have been found to harbor Fe-S clusters rather than the annotated Zn2+ cofactor. The enigmatic protein X (HBx) of the Hepatitis B Virus is a multifunctional protein essential for viral replication and development of liver disease. Although HBx has defied biochemical characterization for over forty years, it has been shown to coordinate a redox-active Fe-S cluster that represents a significant feature for establishing its molecular function. The present review narrates the approaches to validate the HBx metallocofactor that can be broadly applied as a guide for uncovering the presence of Fe-S clusters in proteins with non-canonical sequence motifs.","PeriodicalId":13572,"journal":{"name":"Inorganics","volume":"97 1","pages":""},"PeriodicalIF":2.9,"publicationDate":"2023-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138596095","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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The Hexacoordinate Si Complex SiCl4(4-Azidopyridine)2—Crystallographic Characterization of Two Conformers and Probing the Influence of SiCl4-Complexation on a Click Reaction with Phenylacetylene 六配位硅络合物 SiCl4(4-叠氮吡啶)2--两种构象的晶体学表征以及 SiCl4-络合物与苯乙炔发生点击反应的影响探究

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-05 DOI: 10.3390/inorganics11120473

Sophie Riedel, Maik Gerwig, D. Gerlach, Erica Brendler, R. Gericke, E. Kroke, J. Wagler

{"title":"The Hexacoordinate Si Complex SiCl4(4-Azidopyridine)2—Crystallographic Characterization of Two Conformers and Probing the Influence of SiCl4-Complexation on a Click Reaction with Phenylacetylene","authors":"Sophie Riedel, Maik Gerwig, D. Gerlach, Erica Brendler, R. Gericke, E. Kroke, J. Wagler","doi":"10.3390/inorganics11120473","DOIUrl":"https://doi.org/10.3390/inorganics11120473","url":null,"abstract":"4-Azidopyridine (1) and SiCl4 react with the formation of the hexacoordinate silicon complex SiCl4(4-azidopyridine)2 (2). Upon dissolving in warm chloroform, the complex dissociates into the constituents 1 and SiCl4 and forms back upon cooling. Depending on the cooling, two different crystalline modifications of 2 were obtained, which feature two different trans-conformers. Slow cooling to room temperature afforded conformer 2′, which features coplanar pyridine rings. Rapid cooling to −39 °C afforded crystals of conformer 2″, in which the planes of the pyridine ligands are nearly orthogonal to one another. Whereas 2′ resembles the molecular arrangement of various other known SiX4(pyridine)2 (X = halide) complexes, 2″ represents the first crystallographically confirmed example of a SiX4(pyridine)2 complex in this conformation. Conformers 2′ and 2″ were studied with 13C and 29Si solid state NMR spectroscopy. Their differences in 29Si chemical shift anisotropy, as well as energetic differences, were further investigated with computational analyses. In spite of the similar stabilities of the two conformers as isolated molecules, the crystal packing of 2″ is less stable, and its crystallization is interpreted as a kinetically controlled effect of seed formation. (3+2)-cycloaddition of 1 and phenylacetylene in toluene at 110 °C yields a mixture of 1-(4-pyridyl)-4-phenyl-1,2,3-triazole (1,4-3) and 1-(4-pyridyl)-5-phenyl-1,2,3-triazole (1,5-3) in approximate 1:2 molar ratio. The crystal structures of the two isomers were determined via X-ray diffraction. In chloroform (at 60 °C), this reaction is slow (less than 2% conversion within 4 h), but the presence of SiCl4 enhanced the rate of the reaction slightly, and it shifted the triazole isomer ratio to ca. 1:6 in favor of 1,5-3.","PeriodicalId":13572,"journal":{"name":"Inorganics","volume":"129 5","pages":""},"PeriodicalIF":2.9,"publicationDate":"2023-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138599289","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

Hexafluoroisopropylboranes and -Borates 六氟异丙基硼烷和硼酸盐

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-04 DOI: 10.3390/inorganics11120471

Ludwig Zapf, Maik Finze

引用次数: 0

Microwave-Mediated Synthesis and Characterization of Ca(OH)2 Nanoparticles Destined for Geraniol Encapsulation 微波介导的用于封装香叶醇的 Ca(OH)2 纳米粒子的合成与表征

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-02 DOI: 10.3390/inorganics11120470

Panagiota Tryfon, N. Kamou, S. Mourdikoudis, George Vourlias, U. Menkissoglu-Spiroudi, C. Dendrinou-Samara

{"title":"Microwave-Mediated Synthesis and Characterization of Ca(OH)2 Nanoparticles Destined for Geraniol Encapsulation","authors":"Panagiota Tryfon, N. Kamou, S. Mourdikoudis, George Vourlias, U. Menkissoglu-Spiroudi, C. Dendrinou-Samara","doi":"10.3390/inorganics11120470","DOIUrl":"https://doi.org/10.3390/inorganics11120470","url":null,"abstract":"Nanotechnology presents promising opportunities for enhancing pest management strategies, particularly in protecting active ingredients to prolong their shelf life and effectiveness. Among different approaches, the combination of inorganic nanoparticles with active ingredients such as the main constituents of natural essential oils in one nanoarchitecture is challenging. In this study, hydrophobic calcium hydroxide nanoparticles coated with oleylamime [Ca(OH)2@OAm NPs] were synthesized using microwave-assisted synthesis. These primary NPs were physicochemically characterized and subsequently utilized to prepare nanocapsules (NCs) either alone (Ca NCs) and/or in combination with geraniol at different ratios of Ca(OH)2@OAm NPs and geraniol, i.e. 1:1 (CaGer1 NCs), 1:2 (CaGer2 NCs), and 1:3 (CaGer3 NCs), respectively. Among the formulations, the CaGer2 NCs demonstrated higher encapsulation efficiency (EE) and loading capacity (LC) of 95% and 20%, correspondingly. They exhibited a hydrodynamic size of 306 nm, a ζ-potential of −35 mV, and a monodisperse distribution. Release kinetics of geraniol from CaGer2 NCs indicated a pH-dependent slow release over 96 h at both 25 °C and 35 °C. In vitro antifungal assay against B. cinerea revealed a concentration-dependent activity, and the EC50 values for Ca(OH)2@OAm NPs, Ca NCs, and CaGer2 NCs were estimated to be 654 µg/mL, 395 µg/mL, and 507 µg/mL, respectively. These results underscore the potential of Ca-based nanoformulations to control plant pathogens, suggesting that while Ca NCs showcase potent antifungal attributes, the different architectures/structures play a critical role in the antifungal effectiveness of the nanoformulations that have to be explored further.","PeriodicalId":13572,"journal":{"name":"Inorganics","volume":"116 16","pages":""},"PeriodicalIF":2.9,"publicationDate":"2023-12-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138607530","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

A Computational Chemistry Investigation of the Influence of Steric Bulk of Dithiocarbamato-Bound Organic Substituents upon Spodium Bonding in Three Homoleptic Mercury(II) Bis(N,N-dialkyldithiocarbamato) Compounds for Alkyl = Ethyl, Isobutyl, and Cyclohexyl 关于与二硫代氨基甲酸根结合的有机取代基的立体体积对烷基 = 乙基、异丁基和环己基的三种均质汞（II）双（N,N-二烷基二硫代氨基甲酸根）化合物中钠键的影响的计算化学研究

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-01 DOI: 10.3390/inorganics11120468

R. Gomila, E. R. Tiekink, A. Frontera

{"title":"A Computational Chemistry Investigation of the Influence of Steric Bulk of Dithiocarbamato-Bound Organic Substituents upon Spodium Bonding in Three Homoleptic Mercury(II) Bis(N,N-dialkyldithiocarbamato) Compounds for Alkyl = Ethyl, Isobutyl, and Cyclohexyl","authors":"R. Gomila, E. R. Tiekink, A. Frontera","doi":"10.3390/inorganics11120468","DOIUrl":"https://doi.org/10.3390/inorganics11120468","url":null,"abstract":"Three homoleptic Hg(S2CNR2)2, for R = ethyl (1), isobutyl (2), and cyclohexyl (3), compounds apparently exhibit a steric-dependent supramolecular association in their crystals. The small group in 1 allows for dimer formation via covalent Hg–S interactions through an eight-membered {–HgSCS}2 ring as the dithiocarbamato ligands bridge centrosymmetrically related Hg atoms; intradimer Hg···S interactions are noted. By contrast, centrosymmetrically related molecules in 2 are aligned to enable intermolecular Hg···S interactions, but the separations greatly exceed the van der Waals radii. The large group in 3 precludes both dimerization and intermolecular Hg···S interactions. Computational chemistry indicates that the potential region at the Hg atom is highly dependent on the coordination geometry about the Hg atom. Intramolecular (1) and intermolecular (2) spodium bonding (SpB) is demonstrated. Even at separations approaching 0.4 Å beyond the sum of the assumed van der Waals radii, the energy of the stabilization afforded by the structure directs SpB in 2 amounts to approximately 2.5 kcal/mol. A natural bond orbital (NBO) analysis points to the importance of the LP(S) → σ*(Hg–S) charge transfer and to the dominance of the dispersion forces and electron correlation to the SpB in 2.","PeriodicalId":13572,"journal":{"name":"Inorganics","volume":"4 4","pages":""},"PeriodicalIF":2.9,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138627474","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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RbEr2AsS7: A Rubidium-Containing Erbium Sulfide Thioarsenate(III) with (S2)2− Ligands According to RbEr2S(S2)[AsS2(S2)] RbEr2AsS7：根据 RbEr2S(S2)[AsS2(S2)]命名的含铷硫化铒硫代砷酸盐（III）配体 (S2)2-

IF 2.9 4区化学

Inorganics Pub Date : 2023-12-01 DOI: 10.3390/inorganics11120465

Katja Engel, Thomas Schleid

{"title":"RbEr2AsS7: A Rubidium-Containing Erbium Sulfide Thioarsenate(III) with (S2)2− Ligands According to RbEr2S(S2)[AsS2(S2)]","authors":"Katja Engel, Thomas Schleid","doi":"10.3390/inorganics11120465","DOIUrl":"https://doi.org/10.3390/inorganics11120465","url":null,"abstract":"The new rubidium-containing erbium sulfide thioarsenate(III) with the structured formula RbEr2S(S2)[AsS2(S2)] was obtained from the syntheses of elemental erbium (Er), arsenic sesquisulfide (As2S3) and rubidium sesquisulfide (Rb2S3) with elemental sulfur (S) at 773 K as transparent, orange, needle-shaped crystals. RbEr2AsS7 crystallizes monoclinically in the space group C2/c with a = 2339.86(12) pm, b = 541.78(3) pm, c = 1686.71(9) pm and β = 93.109(3) ° for Z = 8. The crystal structure features complex [AsS2(S2)]3− anions with two S2− anions and a (S2)2− disulfide dumbbell coordinating end-on as ligands for each As3+ cation. Even outside the ligand sphere of As3+, S2− and (S2)2− can be found as sulfide anions. Two distinct Er3+ cations are surrounded by either nine or seven sulfur atoms. The [ErS9] polyhedra are corner- and face-connected, while the [ErS7] units share common edges, both building chains along [010]. These different chains undergo edge connectivity with each other, resulting in the formation of corrugated layers, which are held together by Rb+ in chains of condensed [RbS9] polyhedra. So, a three-dimensional network is generated, offering empty channels along [010] apt to take up the As3+ lone-pair cations. Wavelength-dispersive X-ray spectroscopy verified a molar Rb:Er:As:S ratio of approximately 1:2:1:7 and diffuse reflectance spectroscopy showed the typical f–f transitions of Er3+, while the optical band gap was found to be 2.42 eV.","PeriodicalId":13572,"journal":{"name":"Inorganics","volume":"21 10","pages":""},"PeriodicalIF":2.9,"publicationDate":"2023-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138627254","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