Journal Description
Inorganics
Inorganics
is an international, scientific, peer-reviewed, open access journal on inorganic chemistry published monthly online by MDPI.
- Open Access— free for readers, with article processing charges (APC) paid by authors or their institutions.
- High Visibility: indexed within Scopus, SCIE (Web of Science), CAPlus / SciFinder, and other databases.
- Journal Rank: JCR - Q2 (Chemistry, Inorganic & Nuclear) / CiteScore - Q2 (Inorganic Chemistry)
- Rapid Publication: manuscripts are peer-reviewed and a first decision is provided to authors approximately 12.8 days after submission; acceptance to publication is undertaken in 2.9 days (median values for papers published in this journal in the second half of 2023).
- Recognition of Reviewers: reviewers who provide timely, thorough peer-review reports receive vouchers entitling them to a discount on the APC of their next publication in any MDPI journal, in appreciation of the work done.
- Testimonials: See what our authors say about Inorganics.
Impact Factor:
2.9 (2022);
5-Year Impact Factor:
2.5 (2022)
Latest Articles
Investigation of O/N Ordering in Perovskite-Type Oxynitrides La1−xYxTa(O,N)3 on Long Range and Short Scale
Inorganics 2024, 12(3), 90; https://doi.org/10.3390/inorganics12030090 - 18 Mar 2024
Abstract
Oxynitrides such as LaTa(O,N)3 are attractive materials as photoelectrodes for photoelectrocatalytic solar water splitting. The potential anionic ordering in their perovskite-type structure has been shown to impact the materials’ properties. Given the importance attributed to it, the present study reports a detailed
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Oxynitrides such as LaTa(O,N)3 are attractive materials as photoelectrodes for photoelectrocatalytic solar water splitting. The potential anionic ordering in their perovskite-type structure has been shown to impact the materials’ properties. Given the importance attributed to it, the present study reports a detailed experimental analysis supported by simulations of the anionic ordering of La1−xYxTa(O,N)3. The influence of O/N and yttrium content on the anionic order was assessed. Neutron diffraction analysis was performed on four different nominal compositions—LaTaON2, LaTaO2N, La0.9Y0.1TaON2, and La0.9Y0.1TaO2N—at 10 K and 300 K to study potential long-range ordering. Neutron pair distribution function (PDF) analysis was performed on all samples at 10 K and on non-Y-substituted samples at 300 K to evaluate short-range ordering. There was no evidence of long-range O/N order in any of the compounds. In contrast, at a short range (1.5 Å ≤ r < 6 Å), a Pnma (a−b+a−) tilting pattern and local cis-ordering of the anions were seen. The latter faded rapidly, leaving the Pnma tilting pattern in a 6 Å ≤ r ≤ 11 Å range. At higher distances, the PDF analysis agreed with the Imma (a−b0a−) O/N disordered long-range structure. As the O/N content changed, not much difference in behavior was observed. Yttrium substitution introduced some disorder in the structure; nonetheless, it showed marginal influence on octahedral tilting and anionic ordering.
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(This article belongs to the Section Inorganic Solid-State Chemistry)
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A Comparison of β–Phenyl Elimination in Nickel and Palladium Alkyl Complexes: A Potentially Relevant Process in the Mizoroki–Heck Reaction
by
Jorge A. López, Diego A. Cabo, Pilar Palma and Juan Cámpora
Inorganics 2024, 12(3), 89; https://doi.org/10.3390/inorganics12030089 - 14 Mar 2024
Abstract
There is currently much interest in avoiding precious metals in catalysis. The development of nickel catalysts to replace palladium in the Mizoroki–Heck reaction is a relevant case in this line of research, since both elements share many chemical features. This contribution focuses on
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There is currently much interest in avoiding precious metals in catalysis. The development of nickel catalysts to replace palladium in the Mizoroki–Heck reaction is a relevant case in this line of research, since both elements share many chemical features. This contribution focuses on β–phenyl (β–Ph) elimination in alkyl—nickel complexes. This is the microscopic reverse of olefin insertion (or carbometallation), a fundamental step in the Heck cycle that is usually considered irreversible and selectivity-determining. However, the potential reversibility of carbometallation is generally concealed by the facile β–hydrogen (β–H) elimination that follows. Where β–hydrogen elimination is hindered, β–aryl elimination may ensue. We have previously shown that cationic 2–methyl–2–phenylpropyl (neophyl) palladium complexes supported by bidentate ligands experience β–Ph elimination, which can be seen as an example of olefin de-insertion. In this contribution, we report that β–Ph elimination can also occur in their nickel analogs, in which case fast hydrolyses of the resulting phenyl product can follow the reaction. We investigated the mechanism of these processes and compared their feasibility for nickel and palladium catalysts using DFT calculations. These results are relevant information for the design of nickel-based catalysts for the Heck reaction.
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(This article belongs to the Special Issue Revealing Reaction Mechanisms in Homogeneous Transition Metal Catalysis, 2nd Edition)
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Ti-Doped Co-Free Li1.2Mn0.6Ni0.2O2 Cathode Materials with Enhanced Electrochemical Performance for Lithium-Ion Batteries
by
Sining Liu, Xin Yan, Pengyu Li, Xinru Tian, Sinan Li, Yunwen Tao, Pengwei Li and Shaohua Luo
Inorganics 2024, 12(3), 88; https://doi.org/10.3390/inorganics12030088 - 14 Mar 2024
Abstract
Cobalt-free manganese-based lithium-rich layered oxides (LLOs) have garnered research attention as prospective lithium-ion cathode materials owing to their large specific capacity and low price. However, their large-scale application is hindered by their low Coulombic efficiency, poor cycling performance, voltage attenuation, and structural phase
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Cobalt-free manganese-based lithium-rich layered oxides (LLOs) have garnered research attention as prospective lithium-ion cathode materials owing to their large specific capacity and low price. However, their large-scale application is hindered by their low Coulombic efficiency, poor cycling performance, voltage attenuation, and structural phase transition. To address these issues, the LLO structure is modified via Ti doping at the manganese site herein. Ti-doped Li1.2Mn0.6−xTixNi0.2O2 (x = 0, 0.03, 0.05, 0.10, and 0.15) is prepared using the high-temperature solid-state method. The Ti-doped Li1.2Mn0.6Ni0.2O2 is calculated via first principles. The results show that Ti4+ doping improves the cycle stability and rate performance of Li1.2Mn0.6Ni0.2O2. Electrochemical test results show that the sample exhibits enhanced electrochemical performance when the Ti doping amount is 0.05. The discharge specific capacity at 0.1C is 210.4 mAh·g−1, which reaches 191.1 mAh·g−1 after 100 cycles, with a capacity retention rate of 90.7%. This study proves the feasibility of using cheap cobalt-free LLOs as cathode materials for LIBs and provides a novel system for exploiting low-cost and high-performance cathode materials.
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(This article belongs to the Special Issue Novel Research on Electrochemical Energy Storage Materials)
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Research Progress in Dielectric-Layer Material Systems of Memristors
by
Chunxia Wang, Xuemei Li, Zhendong Sun, Yang Liu, Ying Yang and Lijia Chen
Inorganics 2024, 12(3), 87; https://doi.org/10.3390/inorganics12030087 - 13 Mar 2024
Abstract
With the rapid growth of data storage, traditional von Neumann architectures and silicon-based storage computing technologies will reach their limits and fail to meet the storage requirements of ultra-small size, ultra-high density, and memory computing. Memristors have become a strong competitor in next
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With the rapid growth of data storage, traditional von Neumann architectures and silicon-based storage computing technologies will reach their limits and fail to meet the storage requirements of ultra-small size, ultra-high density, and memory computing. Memristors have become a strong competitor in next generation memory technology because of their advantages such as simple device structure, fast erase speed, low power consumption, compatibility with CMOS technology, and easy 3D integration. The resistive medium layer is the key to achieving resistive performance; hence, research on memristors mainly focuses on the resistive medium layer. This paper begins by elucidating the fundamental concepts, structures, and resistive-switching mechanisms of memristors, followed by a comprehensive review of how different resistive storage materials impact memristor performance. The categories of memristors, the effects of different resistive materials on memristors, and the issues are described in detail. Finally, a summary of this article is provided, along with future prospects for memristors and the remaining issues in the large-scale industrialization of memristors.
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(This article belongs to the Section Inorganic Materials)
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Open AccessArticle
Cellular Uptake and Phototoxicity Optimization of Arene Ruthenium Porphyrin Derivatives
by
Zeinab Janbeih, Manuel Gallardo-Villagrán, Bruno Therrien, Mona Diab-Assaf, Bertrand Liagre and Ludmil Benov
Inorganics 2024, 12(3), 86; https://doi.org/10.3390/inorganics12030086 - 12 Mar 2024
Abstract
In this study, dinuclear and tetranuclear arene ruthenium porphyrins were synthesized and assessed for their potential as photosensitizers (PSs) in photodynamic therapy (PDT) using the Colo205 colon cancer cell line as a model system. Reactive oxygen species (ROS) production, cellular uptake, impact on
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In this study, dinuclear and tetranuclear arene ruthenium porphyrins were synthesized and assessed for their potential as photosensitizers (PSs) in photodynamic therapy (PDT) using the Colo205 colon cancer cell line as a model system. Reactive oxygen species (ROS) production, cellular uptake, impact on cell viability, and mechanisms of cell death induced by the synthesized compounds were comprehensively investigated. Our results revealed that the number of arene ruthenium units, as well as zinc (Zn) metalation of the porphyrin core, significantly influenced ROS production and increased it two-folds compared to the Zn-free analogs. The uptake of tetra-substituted Zn-porphyrins by the cancer cells increased to 2.8 nmol/106 cells compared to 0.6 nmol/106 cells of the disubstituted Zn-free and Zn-chelating porphyrins. The anticancer photo-activity of the complexes, where the percentage of metabolic activity of disubstituted Zn-porphyrins decreased to 26% when Zn was inserted, was compared to disubstituted Zn-free analogs. A further decrease in metabolic activity was observed, when the number of arene ruthenium units increased in the tetra-substituted Zn-porphyrins and tetra-substituted Zn-free compounds, reaching 4% and 14% respectively. Moreover, the percentage of apoptotic cell deaths increased to 40% when Zn was inserted into disubstituted porphyrins, compared to disubstituted Zn-free analog, and 50% when the number of arene ruthenium units increased. Overall, the tetra-substituted Zn chelating porphyrins exhibited the highest PDT efficiency, followed by the di-substituted Zn-porphyrins. These findings underscore the importance of structural design in optimizing the efficacy of arene ruthenium porphyrins as PSs for PDT, offering valuable insights for the development of targeted cancer therapeutics.
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(This article belongs to the Section Bioinorganic Chemistry)
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Open AccessArticle
Modeling Temperature-Dependent Thermoelectric Performance of Magnesium-Based Compounds for Energy Conversion Efficiency Enhancement Using Intelligent Computational Methods
by
Sami M. Ibn Shamsah
Inorganics 2024, 12(3), 85; https://doi.org/10.3390/inorganics12030085 - 09 Mar 2024
Abstract
Eco-friendly magnesium-based thermoelectric materials have recently attracted significant attention in green refrigeration technology and wasted heat recovery applications due to their cost effectiveness, non-toxicity, and earth abundance. The energy conversion efficiency of these thermoelectric materials is controlled by a dimensionless thermoelectric figure of
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Eco-friendly magnesium-based thermoelectric materials have recently attracted significant attention in green refrigeration technology and wasted heat recovery applications due to their cost effectiveness, non-toxicity, and earth abundance. The energy conversion efficiency of these thermoelectric materials is controlled by a dimensionless thermoelectric figure of merit (TFM), which depends on thermal and electrical conductivity. The independent tuning of the electrical and thermal properties of these materials for TFM enhancement is challenging. The improvement in the TFM of magnesium thermoelectric materials through scattering and structural engineering is experimentally challenging, especially if multiple elements are to be incorporated at different concentrations and at different doping sites. This work models the TFM of magnesium-based thermoelectric materials with the aid of single-hidden-layer extreme learning machine (ELM) and hybrid genetic-algorithm-based support vector regression (GSVR) algorithms using operating absolute temperature, elemental ionic radii, and elemental concentration as descriptors. The developed TFM-G-GSVR model (with a Gaussian mapping function) outperforms the TFM-S-ELM model (with a sine activation function) using magnesium-based thermoelectric testing samples with improvements of 17.06%, 72%, and 73.03% based on correlation coefficient (CC), root mean square error (RMSE), and mean absolute error (MAE) assessment metrics, respectively. The developed TFM-P-GSVR (with a polynomial mapping function) also outperforms TFM-S-ELM during the testing stage, with improvements of 14.59%, 55.31%, and 62.86% using CC, RMSE, and MAE assessment metrics, respectively. Also, the developed TFM-G-ELM model (with a sigmoid activation function) shows superiority over the TFM-S-ELM model with improvements of 14.69%, 79.52%, and 83.82% for CC, RMSE, and MAE assessment yardsticks, respectively. The dependence of some selected magnesium-based thermoelectric materials on temperature and dopant concentration on TFM was investigated using the developed model, and the predicted patterns align excellently with the reported values. This unique performance demonstrated that the developed intelligent models can strengthen room-temperature magnesium-based thermoelectric materials for industrial and technological applications in addressing the global energy crisis.
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(This article belongs to the Special Issue Thermoelectric Materials for Sustainable Applications)
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Open AccessArticle
Graphene-Infused Hybrid Biobattery–Supercapacitor Powered by Wastewater for Sustainable Energy Innovation
by
Sambhu Sapkota, Matthew Hummel, Mahzuzah Zahan, Sushma P. Karanam, Jejal Bathi, Namita Shrestha, Zhengrong Gu and Venkataramana Gadhamshetty
Inorganics 2024, 12(3), 84; https://doi.org/10.3390/inorganics12030084 - 08 Mar 2024
Abstract
Human society annually produces nearly 100 billion gallons of wastewater, containing approximately 3600 GWh of energy. This study introduces a proof of concept utilizing graphene materials to extract and instantly store this energy. A hybrid device, mimicking a microbial fuel cell, acts as
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Human society annually produces nearly 100 billion gallons of wastewater, containing approximately 3600 GWh of energy. This study introduces a proof of concept utilizing graphene materials to extract and instantly store this energy. A hybrid device, mimicking a microbial fuel cell, acts as both a battery and supercapacitor. Wastewater serves as the electrolyte, with indigenous microorganisms on the graphene electrode acting as biocatalysts. The device features a capacitive electrode using a 3D nickel foam modified with a plasma-exfoliated graphene mixture. Compared to controls, the Gr/Ni configuration shows a 150-fold increase in power output (2.58 W/m2) and a 48-fold increase in current density (12 A/m2). The Gr/Ni/biofilm interface demonstrates outstanding charge storage capability (19,400 F/m2) as confirmed by electrochemical impedance spectroscopy. Microscopy, spectroscopy, and electrochemical tests were employed to elucidate the superior performance of Gr/Ni electrodes. Ultimately, the capacitive energy extracted from wastewater can power small electrical equipment in water infrastructure, addressing energy needs in remote regions without access to a typical power grid.
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(This article belongs to the Section Inorganic Solid-State Chemistry)
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Synthesis, Structure, and Biological Activity of the Germanium Dioxide Complex Compound with 2-Amino-3-Hydroxybutanoic Acid
by
Alena V. Kadomtseva, Georgy M. Mochalov, Maria A. Zasovskaya and Anatoly M. Ob’edkov
Inorganics 2024, 12(3), 83; https://doi.org/10.3390/inorganics12030083 - 07 Mar 2024
Abstract
Currently, a promising direction of study is the use of biologically active coordination compounds in the pharmacopoeia and the creation of effective bactericidal drugs, biomaterials, and enzyme modulators on that basis. The paper considers a coordination germanium compound with 2-amino-3-hydroxybutanoic acid. The prospects
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Currently, a promising direction of study is the use of biologically active coordination compounds in the pharmacopoeia and the creation of effective bactericidal drugs, biomaterials, and enzyme modulators on that basis. The paper considers a coordination germanium compound with 2-amino-3-hydroxybutanoic acid. The prospects for the use of the compound in medicine are outlined. This work is aimed at solving the problems regarding the synthesis of biologically active compounds with a wide spectrum of actions. The structure and composition of the coordination compound have been established through calculation and experimental methods. The biocidal (bactericidal and fungicidal) activity of germanium-containing compounds against a number of bacteria and microscopic fungi has been studied. Using the quantum-chemical method with density functional theory (DFT, B3LYP/6–311++G(2d,2p)), the theoretical IR spectrum of the compound was calculated. The structure of the coordination compound and the structure of the intermediates at all stages of the synthesis process were established by calculation.
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(This article belongs to the Special Issue Metal-Based Compounds: Relevance for the Biomedical Field)
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Understanding the Selective Extraction of the Uranyl Ion from Seawater with Amidoxime-Functionalized Materials: Uranyl Complexes of Pyrimidine-2-amidoxime
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Sokratis T. Tsantis, Zoi G. Lada, Sotiris G. Skiadas, Demetrios I. Tzimopoulos, Catherine P. Raptopoulou, Vassilis Psycharis and Spyros P. Perlepes
Inorganics 2024, 12(3), 82; https://doi.org/10.3390/inorganics12030082 - 07 Mar 2024
Abstract
The study of small synthetic models for the highly selective removal of uranyl ions from seawater with amidoxime-containing materials is a valuable means to enhance their recovery capacity, leading to better extractants. An important issue in such efforts is to design bifunctional ligands
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The study of small synthetic models for the highly selective removal of uranyl ions from seawater with amidoxime-containing materials is a valuable means to enhance their recovery capacity, leading to better extractants. An important issue in such efforts is to design bifunctional ligands and study their reactions with trans-{UO2}2+ in order to model the reactivity of polymeric sorbents possessing both amidoximate and another adjacent donor site on the side chains of the polymers. In this work, we present our results concerning the reactions of uranyl and pyrimidine-2-amidoxime, a ligand possessing two pyridyl nitrogens near the amidoxime group. The 1:2:2 {UO2}2+/pmadH2/external base (NaOMe, Et3N) reaction system in MeOH/MeCN provided access to complex [UO2(pmadH)2(MeOH)2] (1) in moderate yields. The structure of the complex was determined by single-crystal X-ray crystallography. The UVI atom is in a distorted hexagonal bipyramidal environment, with the two oxo groups occupying the trans positions, as expected. The equatorial plane consists of two terminal MeOH molecules at opposite positions and two N,O pairs of two deprotonated η2 oximate groups from two 1.11000 (Harris notation) pmadH− ligands; the two pyridyl nitrogen atoms and the –NH2 group remain uncoordinated. One pyridyl nitrogen of each ligand is the acceptor of one strong intramolecular H bond, with the donor being the coordinated MeOH oxygen atom. Non-classical Caromatic-H⋯X (X=O, N) intermolecular H bonds and π–π stacking interactions stabilize the crystal structure. The complex was characterized by IR and Raman spectroscopies, and the data were interpreted in terms of the known structure of 1. The solid-state structure of the complex is not retained in DMSO, as proven via 1H NMR and UV/Vis spectroscopic techniques as well as molar conductivity data, with the complex releasing neutral pmadH2 molecules. The to-date known coordination chemistry of pmadH2 is critically discussed. An attempt is also made to discuss the technological implications of this work.
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(This article belongs to the Special Issue Synthesis, Properties and Applications of Lanthanide and Actinide Molecular Compounds)
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Open AccessEditorial
Advanced Inorganic Semiconductor Materials
by
Sake Wang, Minglei Sun and Nguyen Tuan Hung
Inorganics 2024, 12(3), 81; https://doi.org/10.3390/inorganics12030081 - 06 Mar 2024
Abstract
The information technology revolution has been based decisively on the development and application of inorganic semiconductors [...]
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(This article belongs to the Special Issue Advanced Inorganic Semiconductor Materials)
Open AccessArticle
Synthesis and Characterization of Broccoli-like Ag/Cu2O Nanostructures on ZnO Nanowires Using the Plasma–Liquid Interaction Method
by
Phung Thi Thu, Ta Ngoc Bach, Le Thi Hong Phong, Do Hoang Tung, Vu Hong Ky, Do Khanh Tung, Vu Dinh Lam, Do Hung Manh, Nguyen Huy Dan, Trinh Xuan Anh and Ngo Thi Hong Le
Inorganics 2024, 12(3), 80; https://doi.org/10.3390/inorganics12030080 - 06 Mar 2024
Abstract
We have designed an excellent visible-light-driven and high-performance photocatalyst with a Ag-Cu2O-ZnO nanowire heterostructure in our work by combining the hydrothermal approach with plasma–liquid technology. The structural and morphological characteristics and optical properties of the samples were evaluated using X-ray diffraction,
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We have designed an excellent visible-light-driven and high-performance photocatalyst with a Ag-Cu2O-ZnO nanowire heterostructure in our work by combining the hydrothermal approach with plasma–liquid technology. The structural and morphological characteristics and optical properties of the samples were evaluated using X-ray diffraction, field-emission scanning electron microscopy, and spectrophotometry, respectively. The results show that the Ag nanoparticles are mainly positioned on the Cu2O nanoclusters compared with the ZnO nanowire surface, forming broccoli-like Ag-Cu2O nanoclusters during the Ar gas plasma treatment process in an aqueous solution. The diameter of the Ag/Cu2O nanoclusters ranges from 150 to 180 nm. The Ag-Cu2O-ZnO nanowires exhibited improved photocatalytic performance, decomposing approximately 98% methyl orange dye in 30 min. This is a consequence of the synergistic interactions between the p-n heterojunction formed at the Cu2O-ZnO interfaces and the localized surface plasmon resonance (LSPR) effect of the Ag nanoparticles, which broaden the visible light absorption range and effectively separate the photogenerated charge carriers.
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(This article belongs to the Special Issue Advanced Inorganic Semiconductor Materials: 2nd Edition)
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Open AccessEditorial
Non-Covalent Interactions in Coordination Chemistry
by
Alexey S. Kubasov and Varvara V. Avdeeva
Inorganics 2024, 12(3), 79; https://doi.org/10.3390/inorganics12030079 - 04 Mar 2024
Abstract
Non-covalent interactions [...]
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(This article belongs to the Special Issue Non-covalent Interactions in Coordination Chemistry)
Open AccessArticle
Perhalophenyl–Phosphide: A Couple Needed to Stabilize Phosphide–Gold Complexes
by
Laura Coconubo-Guio, María Rodríguez-Castillo, Sonia Moreno, Miguel Monge, M. Elena Olmos and José M. López-de-Luzuriaga
Inorganics 2024, 12(3), 78; https://doi.org/10.3390/inorganics12030078 - 03 Mar 2024
Abstract
The synthesis of gold(III) and gold(I)–gold(III) complexes with phosphide bridges is still a matter that requires solutions for their marked instability, in spite of the affinity of this metal in both oxidation states for phosphorous donor ligands. In the course of our studies,
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The synthesis of gold(III) and gold(I)–gold(III) complexes with phosphide bridges is still a matter that requires solutions for their marked instability, in spite of the affinity of this metal in both oxidation states for phosphorous donor ligands. In the course of our studies, we realized that the presence of perhalophenyl groups of the type pentafluorophenyl or 3,5-dichlorotrifluorophenyl in the complexes gives rise to an increase in their stability that eases their isolation and structural characterization. In this paper, we describe two new fully characterized neutral compounds of this type to extend the knowledge on this family of compounds, [{Au(C6Cl2F3)2}2(µ-PPh2)2] (1) and [{Au(C6Cl2F3)2(µ-PPh2)2Au}2] (2). In this work, we analyze the role of the perhalophenyl groups in the stability of these complexes by using quantum chemical topology methodologies, specifically employing an analysis of the non-covalent interactions (NCIs) in real space and evaluating the electrostatic potential surfaces (ESP). Our findings reveal the existence of appreciable π-stacking interactions among the perhalophenyl and phenyl groups in both compounds, significantly contributing to the stability of the systems.
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(This article belongs to the Section Coordination Chemistry)
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Interaction of Carbon Nanotubes, Capped Carbon Nanotubes, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 Fullerenes with Virulence Factors of Gram-Negative and Gram-Positive Bacteria: Potential Applications for 3D-Printed Scaffolds
by
Mehran Alavi, Morahem Ashengroph and M. R. Mozafari
Inorganics 2024, 12(3), 77; https://doi.org/10.3390/inorganics12030077 - 01 Mar 2024
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The antimicrobial application of carbon nanomaterials, such as carbon nanotubes (CNTs), capped CNTs, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 fullerenes, is increasing, owing to their low cytotoxicity
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The antimicrobial application of carbon nanomaterials, such as carbon nanotubes (CNTs), capped CNTs, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 fullerenes, is increasing, owing to their low cytotoxicity properties compared to other nanomaterials such as metallic nanoparticles. Enhanced mechanical properties and antibacterial activity can be caused by the incorporation of CNTs in 3-dimensional (3D) printed nanocomposites (NCs). The interruption of the bacterial membrane resulting from the cylindrical shape and high aspect ratio properties has been found to be the most prominent antibacterial mechanism of CNTs. However, the unraveling interaction of CNTs, capped CNTs, CNT2–5, C60, C70, HO-C60, [C60]2, and [C60]3 fullerenes with virulence factors of the main bacterial pathogenesis has not yet been understood. Therefore, in the present study, interactions of these carbon-based nanomaterials with the eight virulence factors, including protein kinase A and (ESX)-secreted protein B of Mycobacterium tuberculosis, pseudomonas elastase and exotoxin A of Pseudomonas aeruginosa, alpha-hemolysin and penicillin-binding protein 2a of Staphylococcus aureus, and shiga toxin 2a and heat-labile enterotoxin of Escherichia coli, were evaluated with the molecular docking method of AutoDock Vina. This study disclosed that the binding affinity was highest for CNT2–5 and [C60]3 toward alpha-hemolysin, with binding energies of −32.7 and −26.6 kcal/mol, respectively. The stability of the CNT2–5–alpha-hemolysin complex at different times was obtained according to the normal mode analysis of ElNémo and iMOD servers.
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Open AccessArticle
Barium Titanate Synthesis in Water Vapor: From Mechanism to Ceramics Properties
by
Anastasia A. Kholodkova, Yurii D. Ivakin, Marina N. Danchevskaya, Galina P. Muravieva, Alexander V. Egorov, Aleksey D. Smirnov, Arseniy N. Khrustalev, Levko A. Arbanas, Viktoria E. Bazarova and Andrey V. Smirnov
Inorganics 2024, 12(3), 76; https://doi.org/10.3390/inorganics12030076 - 29 Feb 2024
Abstract
A facile and environmentally benign method for single-phase barium titanate synthesis in a water vapor medium was studied to reveal the mechanism of phase transformation of the initial simple oxide mixture and estimate the capability of the product to be used as a
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A facile and environmentally benign method for single-phase barium titanate synthesis in a water vapor medium was studied to reveal the mechanism of phase transformation of the initial simple oxide mixture and estimate the capability of the product to be used as a raw material for low-frequency dielectric ceramics. The composition and structure of the reactants’ mixture, treated in vapor at 130–150 °C as well as at 230 °C for various time periods, were investigated by means of XRD, SEM, TEM, EDX, and FTIR methods. The kinetics of the occurring phase transformation can be described using the Johnson–Mehl–Avrami–Erofeev equation. The reaction between the initial oxides was considered as a topochemical process with an apparent activation energy of 75–80 kJ mol−1. A crucial role in this process belonged to the water vapor medium, which facilitated the generation of the reaction zone and the spreading inward of the solid particles. The synthesized tetragonal barium titanate powder (mean particle size of 135 nm) was sintered using a conventional technique at 1250 °C to obtain ceramics with grains of about 2 μm. Capacitance measurements identified a permittivity and dielectric loss factor of the ceramics that reached 3879 and 6.7 × 10−3, respectively, at 1 kHz and room temperature.
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(This article belongs to the Section Inorganic Materials)
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Open AccessFeature PaperArticle
Structural and Spectroscopic Characterization of Co(II) Bis(Benzenedichlorodithiolate): An Intermediate in Hydrogen Evolution Catalysis
by
Virginia A. Larson, Jeff W. Kampf and Nicolai Lehnert
Inorganics 2024, 12(3), 75; https://doi.org/10.3390/inorganics12030075 - 29 Feb 2024
Abstract
Co bis(benzenedithiolate) type complexes have captivated chemists for decades for their interesting geometric and electronic structures and more recently, for their impressive ability to mediate the hydrogen evolution reaction (HER) both photo- and electrocatalytically. However, these complexes have nearly exclusively been characterized in
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Co bis(benzenedithiolate) type complexes have captivated chemists for decades for their interesting geometric and electronic structures and more recently, for their impressive ability to mediate the hydrogen evolution reaction (HER) both photo- and electrocatalytically. However, these complexes have nearly exclusively been characterized in their air-stable Co(III) oxidation states. In this work, Co(II) bis(benzenedichlorodithiolate) was prepared by chemical and electrochemical one-electron reduction. This reduced Co(II) complex was characterized by X-ray crystallography and in-depth spectroscopic studies—including UV-Vis, magnetic circular dichroism, and electron paramagnetic resonance spectroscopy. [Co(II)(Cl2bdt)2]2− is thereby shown to be a square planar complex, with a primarily metal-centered reduction, and an St = 1/2 spin state. This study informs our understanding of the first step in the HER catalytic cycle of Co bis(benzenedithiolate) type complexes and paves the way for future mechanistic studies on this catalyst family.
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(This article belongs to the Special Issue Revealing Reaction Mechanisms in Homogeneous Transition Metal Catalysis, 2nd Edition)
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XPS and NEXAFS Characterization of Mg/Zn and Mn Codoped Bismuth Tantalate Pyrochlores
by
Nadezhda A. Zhuk, Boris A. Makeev, Aleksandra V. Koroleva, Aleksey M. Lebedev, Olga V. Petrova, Sergey V. Nekipelov and Viktor N. Sivkov
Inorganics 2024, 12(3), 74; https://doi.org/10.3390/inorganics12030074 - 29 Feb 2024
Abstract
Two series of the bismuth tantalate pyrochlore samples, codoped with Mg,Mn and Zn,Mn, were synthesized via solid-phase reaction. It was established that the Bi2Mg(Zn)xMn1−xTa2O9.5−Δ (x = 0.3; 0.5; 0.7) samples contain the main phase
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Two series of the bismuth tantalate pyrochlore samples, codoped with Mg,Mn and Zn,Mn, were synthesized via solid-phase reaction. It was established that the Bi2Mg(Zn)xMn1−xTa2O9.5−Δ (x = 0.3; 0.5; 0.7) samples contain the main phase of cubic pyrochlore (sp. gr. Fd-3m) and an admixture of triclinic BiTaO4 (sp. gr. P-1). In both sets, the amount of BiTaO4 is proportional to the amount of manganese doping, however, zinc-containing samples have a higher level of impurities than magnesium-containing ones. The unit cell parameter of the Zn,Mn codoped bismuth tantalate phase increases with an increasing content of zinc ions in the samples from 10.4895(5) (x = 0.3) to 10.5325(5) Å (x = 0.7). The unit cell parameter of Mg,Mn codoped bismuth tantalate pyrochlores increases uniformly with an increasing index x(Mg) from 10.4970(8) at x = 0.3 to 10.5248(8) Å at x = 0.7, according to the Vegard rule. The NEXAFS and XPS data showed that the ions were found to have oxidation states of Bi(+3), Ta(+5), Zn(+2) and Mg(+2). In the Ta 4f XPS spectrum of both series of samples, a low energy shift of the absorption band characteristic of tantalum ions with an effective charge of (+5-δ) was observed. The XPS spectra of Bi4f7/2 and Bi4f5/2 also show a shift of bands towards lower energies which is attributed to the presence of some low-charge ions of transition elements in the bismuth position. The NEXAFS spectroscopy data showed that manganese ions in both series of samples have predominantly 2+ and 3+ oxidation states. XPS data indicate that in zinc-containing preparations the proportion of oxidized manganese ions is higher than in magnesium-containing ones.
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(This article belongs to the Section Inorganic Solid-State Chemistry)
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In Situ Synthesis of Hexadentate Cyclometalated Ir(III) Complexes as Photocatalysts for the Oxidation of Sulfides into Sulfoxides in Water
by
Jing-Yan Fan, Su-Yang Yao and Bao-Hui Ye
Inorganics 2024, 12(3), 73; https://doi.org/10.3390/inorganics12030073 - 28 Feb 2024
Abstract
The aerobic photooxidation of sulfides into sulfoxides in eco-friendly solvents, notably water, at room temperature, represents a significant interest in the domain of synthetic chemistry. This study introduces four highly stable hexadentate Ir(III) complexes: [Ir(fpqen)](PF6) (1), [Ir(btqen)](PF6)
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The aerobic photooxidation of sulfides into sulfoxides in eco-friendly solvents, notably water, at room temperature, represents a significant interest in the domain of synthetic chemistry. This study introduces four highly stable hexadentate Ir(III) complexes: [Ir(fpqen)](PF6) (1), [Ir(btqen)](PF6) (2), [Ir(bmpqen)](PF6) (3), and [Ir(bnqen](PF6) (4) (where bfpqen is N,N′-bis(2-(4-fluorophenyl)quinolin-8-yl)ethane-1,2-diamine, btqen is N,N′-bis(2-(4-tolyl)quinolin-8-yl)ethane-1,2-diamine, bmpqen is N,N′-bis(2-(4-methoxyphenyl)quinolin-8-yl)ethane-1,2-diamine, and bnqen is N,N′-bis(2-naphthylquinolin-8-yl)ethane-1,2-diamine). These complexes were synthesized utilizing an in situ inter-ligand C-N cross-coupling photoreaction of the precursors [Ir(L)2(en)](PF6) (L is 2-(4-fluorophenyl)quinoline, (2-(4-tolyl)quinoline, 2-(4-methoxyphenyl)quinoline or 2-naphthylquinoline, and en is 1,2-diamine) under benign conditions. This methodology furnishes a valuable and complementary approach for the in situ generation of multidentate complexes through a post-coordination inter-ligand-coupling strategy under mild conditions. Moreover, these hexadentate Ir(III) complexes exhibit pronounced catalytic activity and chemo-selectivity toward the aerobic photooxidations of sulfides into sulfoxides in aqueous media at room temperature, offering a new avenue for the sustainable synthesis of sulfoxides.
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(This article belongs to the Section Organometallic Chemistry)
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Alkane Elimination Preparation of Heterobimetallic MoAl Tetranuclear and Binuclear Complexes Promoting THF Ring Opening
by
Léon Escomel, Erwann Jeanneau, Chloé Thieuleux and Clément Camp
Inorganics 2024, 12(3), 72; https://doi.org/10.3390/inorganics12030072 - 28 Feb 2024
Abstract
We report a straightforward alkane elimination strategy to prepare well-defined heterobimetallic Al/Mo species. Notably, the reaction of the monohydride complex of molybdenum, Cp*MoH(CO)3, with triisobutyl aluminum affords a new heterobimetallic [MoAl]2 tetranuclear compound, [Cp*Mo(CO)(µ-CO)2Al(iBu)2]
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We report a straightforward alkane elimination strategy to prepare well-defined heterobimetallic Al/Mo species. Notably, the reaction of the monohydride complex of molybdenum, Cp*MoH(CO)3, with triisobutyl aluminum affords a new heterobimetallic [MoAl]2 tetranuclear compound, [Cp*Mo(CO)(µ-CO)2Al(iBu)2]2, (1), featuring a 12-membered C4O4Mo2Al2 ring in which isocarbonyls bridge the Mo and Al centers. The addition of pyridine to this complex successfully results in the dissociation of the dimer into a new discrete binuclear complex, [Cp*Mo(CO)2(µ-CO)Al(Py)(iBu)2], (2). Switching the nature of the Lewis base from pyridine to tetrahydrofuran does not lead to the THF analogue of adduct 2, but rather to a complex reaction where one of the identified products corresponds to a tetranuclear species, [Cp*Mo(CO)3(μ-CH2CH2CH2CH2O)Al(iBu)2]2, (3), featuring two bridging alkoxybutyl fragments originating from the C-O ring opening of THF. Compound 3 adds to the unusual occurrences of THF ring opening by heterobimetallic complexes, which is evocative of masked metal-only frustrated Lewis pair behavior and highlights the high reactivity of these Al/Mo assemblies.
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(This article belongs to the Special Issue Binuclear Complexes II)
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Dielectric Spectroscopy of Non-Stoichiometric SrMnO3 Thin Films
by
Shuang Zeng, Jing Yang, Qingqing Liu, Jiawei Bai, Wei Bai, Yuanyuan Zhang and Xiaodong Tang
Inorganics 2024, 12(3), 71; https://doi.org/10.3390/inorganics12030071 - 27 Feb 2024
Abstract
The dielectric properties of non-stoichiometric SrMnO3 (SMO) thin films grown by molecular beam epitaxy were systematically investigated. Especially, the effects of cation stoichiometry-induced diverse types and densities of defects on the dielectric properties of SMO films were revealed. Two anomalous dielectric relaxation
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The dielectric properties of non-stoichiometric SrMnO3 (SMO) thin films grown by molecular beam epitaxy were systematically investigated. Especially, the effects of cation stoichiometry-induced diverse types and densities of defects on the dielectric properties of SMO films were revealed. Two anomalous dielectric relaxation behaviors were observed at different temperatures in both Sr-rich and Mn-rich samples. High-temperature dielectric relaxation, resulting from a short-range Mn-related Jahn–Teller (JT) polaron hopping motion, was reinforced by an enhancement of JT polaron density in the Sr-rich film, which contained abundant SrO Ruddlesden–Popper (R-P) stacking faults. However, an excessive number of disordered Sr vacancy clusters in Mn-rich thin film suppressed the hopping path of JT polarons and enormously weakened this dielectric relaxation. Thus, The Sr-rich film demonstrated a higher dielectric constant and dielectric loss than the Mn-rich film. In addition, low-temperature dielectric relaxation may be attributed to the polarization/charge glass state.
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(This article belongs to the Special Issue Nano-Design of Transition Metal Oxides for Energy Storage and Catalytic Application)
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