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Inorganics
Volume 13
Issue 12
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Inorganics, Volume 13, Issue 12 (December 2025) – 35 articles

Cover Story (view full-size image): A series of novel Pd(II) and Pt(II) iminophosphine complexes incorporating aminoalcohols as biologically active moieties have been synthesized and their preliminary in vitro cytotoxic study conducted on different cancerous cell lines exhibiting remarkable selectivities and activities surpassing those of cisplatin. Furthermore, in silico analysis indicated a higher binding energy of these complexes to DNA when compared to cisplatin. View this paper
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14 pages, 1535 KB  
Article
Divalent Europium Complexes with Phenochalcogenato Ligands: Syntheses, Crystal Structures, and Luminescence Properties
by Zhi-Feng Wu, Qing-Song Yang, You-Song Ding and Zhiping Zheng
Inorganics 2025, 13(12), 413; https://doi.org/10.3390/inorganics13120413 - 17 Dec 2025
Viewed by 294
Abstract
Divalent europium complexes have attracted significant attention in various fields due to the unique electronic configuration of the Eu(II) ion. Given the high sensitivity of the 5d → 4f emission of Eu(II) ions to the ligand field, it is crucial to explore the [...] Read more.
Divalent europium complexes have attracted significant attention in various fields due to the unique electronic configuration of the Eu(II) ion. Given the high sensitivity of the 5d → 4f emission of Eu(II) ions to the ligand field, it is crucial to explore the relationship between ligands and this emission in Eu(II) complexes. However, the heavy-atom effects on the 5d → 4f emission of Eu(II) complexes coordinated with non-metal elements in the same group remain unclear. In this study, five mononuclear Eu(II)-chalcogenide complexes, Eu[H3B·EPh-κE,H,H]2(DME)2 (E = S for 1 and Se for 2; DME = 1,2-Dimethoxyethane) and Eu[EPh]2(18-C-6) (E = S for 3, Se for 4, and Te for 5; 18-C-6 = 1,4,7,10,13,16-Hexaoxacyclooctadecane), were synthesized via reduction of diphenyl disulfide chalcogenide analogs with Eu(BH4)2(THF)2 or NaH. The structures of these complexes were investigated by single-crystal X-ray diffraction, and their properties were characterized by thermogravimetric analysis and photophysical property tests. Complexes 1 and 2 are isomorphous and show similar yellowish-green luminescence, while complexes 3–5 have similar structures but crystallize in different space groups with bluish-green luminescence. This research reveals the influence of chalcogenide ligands on the 5d → 4f emission of Eu(II) complexes, providing a theoretical basis and new research ideas for the application of Eu(II) complexes in various fields, including luminescent materials, cryogenic refrigerants, and magnetic materials. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series in “Featuring Ligands and Their Applications in Coordination Chemistry”, 2nd Edition)
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14 pages, 4033 KB  
Article
Study on the Control of Electrical and Thermal Transport Properties of Indium Oxide Thermoelectric Materials for Aiye Processing Equipment by Cerium Doping
by Jie Zhang, Bo Feng, Zhengxiang Yang, Sichen Zhang, Junjie Zhang, Jiao Lei, Yaoyang Zhang, Xiaoqiong Zuo, Zhiwen Yang, Tongqiang Xiong, Wenzheng Li, Tong Tang, Suoluoyan Yang and Ruolin Ruan
Inorganics 2025, 13(12), 412; https://doi.org/10.3390/inorganics13120412 - 16 Dec 2025
Viewed by 192
Abstract
To address the low energy conversion efficiency and weak mechanical strength of In2O3 thermoelectric materials for Aiye Processing Equipment, this study systematically investigated the regulatory effects and mechanisms of Ce doping on In2O3’s thermoelectric and mechanical [...] Read more.
To address the low energy conversion efficiency and weak mechanical strength of In2O3 thermoelectric materials for Aiye Processing Equipment, this study systematically investigated the regulatory effects and mechanisms of Ce doping on In2O3’s thermoelectric and mechanical properties via experiments. In2O3 samples with varying Ce contents were prepared, and property-microstructure correlations were analyzed through electrical/thermal transport tests, Vickers hardness measurements, and crystal structure characterization. Results show Ce doping synergistically optimizes In2O3 properties through multiple mechanisms. For thermoelectric performance, Ce4+ regulates carrier concentration and mobility, enhancing electrical conductivity and power factor. Meanwhile, lattice distortion from Ce-In atomic size differences strengthens phonon scattering, reducing lattice and total thermal conductivity. These effects boost the maximum ZT from 0.055 (pure In2O3) to 0.328 at 973 K obtained by x = 0.0065, improving energy conversion efficiency significantly. For mechanical properties, Ce doping enhances Vickers hardness and plastic deformation resistance via solid solution strengthening (lattice distortion hinders dislocations), microstructure densification (reducing vacancies/pores), Ce-O bond strengthening, and defect pinning. This study confirms Ce doping as an effective strategy for simultaneous optimization of In2O3’s thermoelectric and mechanical properties, providing experimental/theoretical support for oxide thermoelectric material development and valuable references for their medium-low temperature energy recovery applications. Full article
(This article belongs to the Special Issue Inorganic Thermoelectric Materials: Advances and Applications)
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12 pages, 1599 KB  
Article
Predicting the Coordination Number of Transition Metal Elements from XANES Spectra Using Deep Learning
by Jianan Gao, Ruixuan Chen, Wei Sun and Xiaonan Wang
Inorganics 2025, 13(12), 411; https://doi.org/10.3390/inorganics13120411 - 16 Dec 2025
Viewed by 276
Abstract
X-ray absorption near-edge structure (XANES) spectra are employed to characterise the coordination numbers of metallic elements within materials. However, conventional XANES analysis methods frequently rely on preconceived assumptions regarding the analysed samples, which may not fully satisfy the requirements of scientific research and [...] Read more.
X-ray absorption near-edge structure (XANES) spectra are employed to characterise the coordination numbers of metallic elements within materials. However, conventional XANES analysis methods frequently rely on preconceived assumptions regarding the analysed samples, which may not fully satisfy the requirements of scientific research and industrial applications. To mitigate such reliance, a novel approach based on the Gated Adaptive Network for Deep Automated Learning of Features (GANDALF) is proposed. To effectively extract multi-scale information from the XANES spectrum, the spectrum was segmented into multiple scales. Each segment was fitted using a pseudo-Voigt function, with the absorption edge position. The GANDALF algorithm, a table-based deep learning approach, was employed to model the coordination environment of absorbing elements. The proposed method was validated using a previously published open-access dataset. For vanadium-containing samples, the model achieved R2 values of 0.7837 on test sets with non-integer coordination numbers, whereas the random forest model only achieved 0.6328. Furthermore, our results highlight the significant importance of the post-edge peak when predicting coordination numbers using the full spectrum. Full article
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29 pages, 3170 KB  
Review
Contribution of Microwave Irradiation in the Synthesis of Inorganic Compounds: An Italian Approach
by Cristina Leonelli, Elena Colombini and Cecilia Mortalò
Inorganics 2025, 13(12), 410; https://doi.org/10.3390/inorganics13120410 - 16 Dec 2025
Viewed by 380
Abstract
Microwave heating has a good number of advantages in the synthesis of inorganic compounds when opportunely exploited. A deep knowledge of the interaction of the electromagnetic waves and matter is necessary to optimize irradiation of the reactor vessel so as to obtain homogeneous [...] Read more.
Microwave heating has a good number of advantages in the synthesis of inorganic compounds when opportunely exploited. A deep knowledge of the interaction of the electromagnetic waves and matter is necessary to optimize irradiation of the reactor vessel so as to obtain homogeneous heating for homogeneous nucleation and growth of particles, localized heating of starting self-sustained high-temperature synthesis, and generation of a superfast heating and cooling profile to obtain metastable crystals. Case studies of pure oxides, mixed oxides, composites, phosphates, zeolites, and high-entropy alloys are discussed in the international frame of the academic and industrial research covering the last 20 years of microwave chemistry where Italian researchers covered a relevant role. Full article
(This article belongs to the Special Issue State-of-the-Art Inorganic Chemistry in Italy)
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7 pages, 178 KB  
Editorial
Advanced Inorganic Semiconductor Materials, 3rd Edition
by Sake Wang, Minglei Sun and Nguyen Tuan Hung
Inorganics 2025, 13(12), 409; https://doi.org/10.3390/inorganics13120409 - 15 Dec 2025
Viewed by 270
Abstract
Building upon our previous editions [...] Full article
(This article belongs to the Special Issue Advanced Inorganic Semiconductor Materials, 3rd Edition)
16 pages, 2584 KB  
Article
Enhanced Photocatalytic Antibacterial Property by Regulating the Built-In Electric Field of BiVO4 with the Piezoelectric Mineral Tourmaline
by Nina Zhan, Jia Geng, Peter Jiang, Alison Wang, Yue Yu, Fengkai Yu and Zhen Yang
Inorganics 2025, 13(12), 408; https://doi.org/10.3390/inorganics13120408 - 15 Dec 2025
Viewed by 285
Abstract
Photocatalytic antimicrobial materials represent a promising class of sustainable disinfection technologies, leveraging the generation of reactive oxygen species (ROS) under light irradiation for environmental and biomedical applications. Bismuth vanadate (BiVO4), a visible-light-responsive semiconductor, has garnered considerable interest due to its suitable [...] Read more.
Photocatalytic antimicrobial materials represent a promising class of sustainable disinfection technologies, leveraging the generation of reactive oxygen species (ROS) under light irradiation for environmental and biomedical applications. Bismuth vanadate (BiVO4), a visible-light-responsive semiconductor, has garnered considerable interest due to its suitable bandgap and chemical stability. However, its photocatalytic performance is critically limited by rapid charge carrier recombination and a relatively weak intrinsic built-in electric field. In this study, we report a novel composite strategy to address these limitations by coupling BiVO4 with tourmaline, a naturally abundant piezoelectric mineral exhibiting spontaneous polarization. The integration of tourmaline induces a built-in electric field that synergistically aligns with and amplifies the internal field of BiVO4, which substantially improves charge separation and carrier transport dynamics. The resulting tourmaline/BiVO4 heterostructure demonstrates remarkedly enhanced antibacterial activity under visible-light irradiation against both Escherichia coli and Staphylococcus aureus, significantly outperforming pristine BiVO4. Mechanistic investigations attribute this enhancement to the polarization-induced modulation of interfacial charge dynamics, which boosts ROS generation and accelerates microbial inactivation kinetics. This work presents a generalizable strategy for the rational design of high-efficiency photocatalytic antimicrobial systems, offering potential utility in water treatment, healthcare sterilization, and environmental remediation. Full article
(This article belongs to the Special Issue Development of Nanocomposite Materials for Environmental Remediation and Biomedical Application)
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13 pages, 1652 KB  
Article
Influence of Counterions and Cyclopentadienyl Substituents on the Catalytic Activity of Ferrocenium Cations in Propargylic Substitution Reactions
by Alyssa B. Williams and Eike B. Bauer
Inorganics 2025, 13(12), 407; https://doi.org/10.3390/inorganics13120407 - 14 Dec 2025
Viewed by 434
Abstract
Ferrocenium catalysis is a growing field of research. This study investigates the catalytic activity of different ferrocenium salts in propargylic substitution reactions to afford propargylic ethers. Four different ferrocenium catalysts were employed in the title reaction, which was monitored over time. The rate [...] Read more.
Ferrocenium catalysis is a growing field of research. This study investigates the catalytic activity of different ferrocenium salts in propargylic substitution reactions to afford propargylic ethers. Four different ferrocenium catalysts were employed in the title reaction, which was monitored over time. The rate of the disappearance of the starting material can be fitted to a first order rate law and observed rate constants were determined. The catalyzed propargylic substitution reactions display a moderate but discernible dependence on the ferrocenium counterion. The lack of an induction period for the reaction indicates that the ferrocenium cation itself is catalytically active, and not just a decomposition product thereof, which would result in an induction period. The presence of a carboxylic acid substituent on one of the cyclopentadienyl rings enhances catalytic activity. The Meyer–Schuster rearrangement of the propargylic alcohol to the corresponding conjugated enone played only a minor role in the ferrocenium-catalyzed reactions. Catalyst decomposition moderately retards the reaction but does not suppress product formation, as demonstrated by experiments with aged FcBF4. In contrast, the presence of TEMPO as a radical scavenger completely inhibits product formation, while not causing detectable catalyst decomposition at room temperature. In turn, FeCl3 catalyzes both the propargylic substitution and the Meyer–Schuster rearrangement equally and decomposes the catalysis product over time. These findings reinforce the notion that strong Lewis acids readily promote the rearrangement of propargylic alcohols and that Lewis acidity plays a crucial role in finding a balance between the substitution reactions of propargylic alcohols and their rearrangement to unsaturated aldehydes. Full article
(This article belongs to the Section Organometallic Chemistry)
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12 pages, 5443 KB  
Article
Novel SrSnO3/AgBr Heterojunction for Dye Degradation Under Simulated Sunlight
by Si-Hao Tian-Wu, Shi-Mei Liu, Yan Zhong, Chao-Hao Hu, Dian-Hui Wang, Hao Liu, Zhang-Yi Xiong, Tian Sang, Bing-Sen Zeng and Qi Zhang
Inorganics 2025, 13(12), 406; https://doi.org/10.3390/inorganics13120406 - 12 Dec 2025
Viewed by 312
Abstract
Photocatalysis represents an efficient and environmentally friendly technology for wastewater treatment. In this study, a novel composite material, comprising AgBr nanospheres anchored on the surface of SrSnO3 nanorods, was synthesized via a co-precipitation method. Its photocatalytic activity was evaluated using Methyl Orange [...] Read more.
Photocatalysis represents an efficient and environmentally friendly technology for wastewater treatment. In this study, a novel composite material, comprising AgBr nanospheres anchored on the surface of SrSnO3 nanorods, was synthesized via a co-precipitation method. Its photocatalytic activity was evaluated using Methyl Orange as the target pollutant. The results demonstrated that the composite photocatalyst achieved a degradation efficiency of 92% within 40 min, which is 7.16 times higher than AgBr. XPS analysis confirmed the successful construction of a built-in electric field between SrSnO3 and AgBr. Photoelectrochemical experiments further verified a significant enhancement in the charge carrier dynamics of the composite catalyst. Full article
(This article belongs to the Special Issue Mixed Metal Oxides, 3rd Edition)
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15 pages, 10835 KB  
Article
Comparison Study on the Microstructure, Hardness and Wear Properties of Ti Alloy Composites Reinforced by Carbon Nanomaterials
by Nguyen Binh An, Tran Van Hau, Tran Bao Trung, Pham Van Trinh and Doan Dinh Phuong
Inorganics 2025, 13(12), 405; https://doi.org/10.3390/inorganics13120405 - 12 Dec 2025
Viewed by 358
Abstract
In this study, titanium alloy-based composites reinforced with carbon nanotubes (CNTs) and graphene (Gr) were fabricated via spark plasma sintering (SPS). The effects of CNT and Gr reinforcements on the microstructure, density, hardness, and tribological properties of the composites were systematically investigated. The [...] Read more.
In this study, titanium alloy-based composites reinforced with carbon nanotubes (CNTs) and graphene (Gr) were fabricated via spark plasma sintering (SPS). The effects of CNT and Gr reinforcements on the microstructure, density, hardness, and tribological properties of the composites were systematically investigated. The results revealed that CNTs and Gr were dispersed within the Ti alloy matrix. All composites exhibited high relative densities about 99%, confirming the strong densification capability of the SPS process. The incorporation of CNTs and Gr significantly enhanced the mechanical performance of the composites. The maximum hardness values of 445.8 HV and 430.5 HV were obtained for CNT/Ti and Gr/Ti composites containing 3 vol.% reinforcement, corresponding to improvements of 34% and 30%, respectively, compared with the unreinforced Ti alloy. Tribological tests further revealed notable reductions in the coefficient of friction and wear rate for both CNT/Ti and Gr/Ti composites. These enhancements are attributed to the formation of a lubricating tribo-film composed of carbonaceous species and oxide particles (TiO2, Al2O3) on the worn surfaces. Among the two reinforcements, the obtained results indicated that CNTs are more effective in enhancing hardness, whereas graphene provides superior improvement in wear resistance of Ti alloy-based composites. Overall, this work demonstrated that the combination of Ti alloys with nanocarbon reinforcements is an effective approach to simultaneously enhance their mechanical and tribological performance. Full article
(This article belongs to the Special Issue Novel Metal Matrix Composite Materials)
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13 pages, 3404 KB  
Article
A Dual-Function TiO2@CoOx Photocatalytic Fuel Cell for Sustainable Energy Production and Recovery of Metallic Copper from Wastewater
by Xiao-He Liu, Rui Yuan, Nan Li, Shaohui Wang, Xiaoyuan Zhang, Yunteng Ma, Chaoqun Fan and Peipei Du
Inorganics 2025, 13(12), 404; https://doi.org/10.3390/inorganics13120404 - 12 Dec 2025
Viewed by 334
Abstract
Developing photoelectrochemical systems that couple pollutant removal with resource recovery is of great significance for sustainable wastewater treatment. In this study, a dual-function photocatalytic fuel cell (PFC) was developed using a TiO2 nanotube photoanode modified with an amorphous CoOx cocatalyst, which markedly [...] Read more.
Developing photoelectrochemical systems that couple pollutant removal with resource recovery is of great significance for sustainable wastewater treatment. In this study, a dual-function photocatalytic fuel cell (PFC) was developed using a TiO2 nanotube photoanode modified with an amorphous CoOx cocatalyst, which markedly enhances charge separation and interfacial reaction kinetics. The optimized TiO2@CoOx electrode achieves a twofold enhancement in photocurrent compared to pristine TiO2. When applied to Cu2+-containing wastewater, the PFC achieved 91% Cu2+ removal under N2-purged conditions, with metallic Cu identified as the sole reduction product. Although dissolved oxygen reduced metal recovery efficiency through competitive electron consumption, it simultaneously increased power generation and improved anodic organic degradation. Overall, the results demonstrate that amorphous-CoOx-modified TiO2 photoanodes offer an effective platform for integrating sustainable energy production with wastewater remediation and valuable copper recovery. Full article
(This article belongs to the Section Inorganic Materials)
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13 pages, 2897 KB  
Article
A Mild Iodide–Triiodide Redox Pathway for Alkali-Metal and Ammonium Ion Intercalation into Layered Tungsten Oxychloride (WO2Cl2)
by John Samuel, Jefferson Carter, John Ackerman, Jinke Tang and Brian Leonard
Inorganics 2025, 13(12), 403; https://doi.org/10.3390/inorganics13120403 - 11 Dec 2025
Viewed by 387
Abstract
A novel and facile route for intercalating alkali-metal ions and ammonium ions into the layered mixed-ion compound tungsten oxychloride (WO2Cl2) has been developed using the iodide–triiodide redox couple as a mild redox-active reagent. Unlike traditional intercalation techniques employing highly [...] Read more.
A novel and facile route for intercalating alkali-metal ions and ammonium ions into the layered mixed-ion compound tungsten oxychloride (WO2Cl2) has been developed using the iodide–triiodide redox couple as a mild redox-active reagent. Unlike traditional intercalation techniques employing highly reducing and air-sensitive reagents such as n-butyllithium, alkali triethylborohydride, and naphthalenide, the I−/I3− redox system operates at a moderate potential (0.536 V vs. SHE), enabling safer handling under ambient conditions without stringent inert-atmosphere requirements. This redox pair promotes the reduction of W6+ to W5+, thereby facilitating cation insertion into the van der Waal (vdW) gaps of WO2Cl2. This method uniquely enables ammonium ion intercalation into WO2Cl2, a first for this system. Intercalation was confirmed by X-ray diffraction, scanning electron microscopy (SEM/EDS), Raman spectroscopy, and X-ray photoelectron spectroscopy (XPS), with measured lattice expansion correlating well with Shannon ionic radii and coordinating environments. Electrical transport measurements reveal a transition from insulating WO2Cl2 to a semiconducting phase for K0.5WO2Cl2, exhibiting a resistance drop of over four orders of magnitude. This work demonstrates the I−/I3− couple as a general, safe, and versatile method for layered mixed-anion materials, broadening the chemical toolkit for low-temperature, solution-based tuning of structures and properties. Full article
(This article belongs to the Special Issue Feature Papers in Inorganic Solid-State Chemistry 2025)
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13 pages, 6228 KB  
Article
Comprehensive Optimization of the Thermoelectric Properties of p-Type SiGe-Based Materials via In-Situ Decomposition of B4C
by Xiangqi Lu, Hongbo Chen, Yufei Gu, Jun-Liang Chen, Jie Gao, Kun Hu, Weijiang Gan, Zhongmin Wang, Huajun Lai and Lei Miao
Inorganics 2025, 13(12), 402; https://doi.org/10.3390/inorganics13120402 - 7 Dec 2025
Viewed by 404
Abstract
Silicon-based thermoelectric (TE) materials are demonstrating advanced capacity in environmental waste heat recovery. However, intrinsically high lattice thermal conductivity hinders the improvement of TE conversion efficiency. In the present work, a study of B4C composite for in situ nano-inclusions was carried [...] Read more.
Silicon-based thermoelectric (TE) materials are demonstrating advanced capacity in environmental waste heat recovery. However, intrinsically high lattice thermal conductivity hinders the improvement of TE conversion efficiency. In the present work, a study of B4C composite for in situ nano-inclusions was carried out to enhance the TE properties of p-type Si80Ge20 materials. During sintering, B4C was demonstrated to form the SiC and B-rich ternary with a SiGe-based matrix, and the in situ formation of diverse nano-inclusions and the B dopant significantly reduced lattice thermal conductivity without deteriorating power factor (PF), weakening the coupling relationship between thermal and electrical transport properties to a certain extent. The carrier concentration of SiGe alloy samples was significantly increased, resulting in a 7.8% enhancement of PF for Si80Ge20B0.5-(B4C)0.3 at 873 K, while a low lattice thermal conductivity of 0.69 W m−1 K−1 is achieved. The optimal ZT is 1.08, which increased ~50% compared to the pristine sample, and an excellent average ZTavg of 0.62 is obtained among recent p-type SiGe-based TE materials’ works. Our research provides a new perspective for the optimization and practical application of p-type silicon germanium TE materials. Full article
(This article belongs to the Special Issue Advances in Thermoelectric Materials, 2nd Edition)
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57 pages, 2426 KB  
Review
Role of Silver Nanoparticles in Wound Healing: Mechanisms, Efficacy, and Clinical Applications
by Paul Cătălin Balaure, Adelina-Gabriela Niculescu, Daniela Anghel, Alexandru Mihai Grumezescu and Adina Alberts
Inorganics 2025, 13(12), 401; https://doi.org/10.3390/inorganics13120401 - 6 Dec 2025
Viewed by 812
Abstract
Wound healing is a complex biological process involving haemostasis, inflammation, cellular proliferation, and remodelling. The use of silver nanoparticles (AgNPs) in wound care has gained significant attention due to their potent antimicrobial, anti-inflammatory, and tissue-regenerating properties. This review provides a comprehensive analysis of [...] Read more.
Wound healing is a complex biological process involving haemostasis, inflammation, cellular proliferation, and remodelling. The use of silver nanoparticles (AgNPs) in wound care has gained significant attention due to their potent antimicrobial, anti-inflammatory, and tissue-regenerating properties. This review provides a comprehensive analysis of the role of AgNPs in wound healing, focusing on their mechanisms of action, efficacy, and clinical applications. The antimicrobial activity of AgNPs helps prevent infections in both acute and chronic wounds, while their ability to modulate inflammation and promote angiogenesis accelerates tissue repair. Various AgNP-based delivery systems, including hydrogels, nanofiber dressings, and composite biomaterials, are explored in the context of wound management, with special emphasis on smart, stimuli-responsive wound dressings. Additionally, clinical evidence supporting the effectiveness of AgNPs in treating chronic, burn, and surgical wounds is reviewed, along with considerations of their safety, cytotoxicity, and regulatory challenges. Although AgNPs present a promising alternative to conventional wound dressings and antibiotics, further research is needed to optimize their formulations and ensure their long-term safety. This review aims to provide insights into current advancements and future perspectives of AgNP-based wound-healing therapies. Full article
(This article belongs to the Special Issue Advances in Metallic Nanoparticles for Antibacterial and Antibiofilm Control)
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17 pages, 2466 KB  
Article
Copper(II) Complexes with 4,4′-Bipyridine: From 1D to 3D Lattices
by Susan N. Herringer, Rahel L. Welten, Daniel Biner, Jürg Hauser and Karl W. Krämer
Inorganics 2025, 13(12), 400; https://doi.org/10.3390/inorganics13120400 - 5 Dec 2025
Viewed by 373
Abstract
Three new Cu(II) coordination polymers with 4,4′-bipyridine (bpy) were synthesized by hydrothermal reactions and their structures determined by single crystal X-ray diffraction. [Cu(bpy)3(H2O)2](bpy)(PF6)2(H2O)3 (1) is built from bpy-bridged [...] Read more.
Three new Cu(II) coordination polymers with 4,4′-bipyridine (bpy) were synthesized by hydrothermal reactions and their structures determined by single crystal X-ray diffraction. [Cu(bpy)3(H2O)2](bpy)(PF6)2(H2O)3 (1) is built from bpy-bridged chains, [Cu(bpy)2(H2O)2](bpy)(PF6)2(H2O)6 (2) from layers, and in [Cu(bpy)2(NO3)](bpy)(PF6)2(H3O)(H2O) (3) the layers are further connected by nitrate to a cuboid lattice. The magnetic properties of 3 are compared to [Cu(bpy)2(H2O)2](SiF6) (4) and [Cu(pyz)(bpy)(H2O)2](PF6)2 (5), where pyz = pyrazine. 3–5 are weakly coupled two-dimensional S = 1/2 antiferromagnetic Heisenberg lattices with 0.86 K < J < 1.47 K. Full article
(This article belongs to the Special Issue Feature Papers in Inorganic Solid-State Chemistry 2025)
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5 pages, 172 KB  
Editorial
Recent Advances in Energy Storage and Conversion
by Qingguo Shao
Inorganics 2025, 13(12), 399; https://doi.org/10.3390/inorganics13120399 - 3 Dec 2025
Viewed by 419
Abstract
The global transition towards carbon neutrality and sustainable energy systems has spurred intensive research into advanced energy storage and conversion technologies [...] Full article
(This article belongs to the Special Issue Recent Advances in Energy Storage and Conversion)
23 pages, 3655 KB  
Article
Preliminary Study of the Cytotoxic Activity of Pd(II) and Pt(II) Complexes Bearing P-N ligands Derived from Aminoalcohols
by Jair Isai Ortega-Gaxiola, Juan S. Serrano-García, Andrés Amaya-Flórez, Jordi R. Galindo, Antonino Arenaza-Corona, Simón Hernández-Ortega, Teresa Ramírez-Apan, Jorge Alí-Torres, Adrián L. Orjuela, Viviana Reyes-Márquez, Michelle Acosta-Encinas, Raúl Colorado-Peralta and David Morales-Morales
Inorganics 2025, 13(12), 398; https://doi.org/10.3390/inorganics13120398 - 2 Dec 2025
Viewed by 1313
Abstract
Iminophosphine ligands find extensive applications in homogeneous catalysis; however, their potential antitumor activity is currently being explored. Including biologically active moieties, such as aminoalcohols, could enhance this activity further. Therefore, we have synthesised a novel series of Pd(II) and Pt(II) iminophosphine complexes incorporating [...] Read more.
Iminophosphine ligands find extensive applications in homogeneous catalysis; however, their potential antitumor activity is currently being explored. Including biologically active moieties, such as aminoalcohols, could enhance this activity further. Therefore, we have synthesised a novel series of Pd(II) and Pt(II) iminophosphine complexes incorporating aminoalcohols as biologically active moieties to explore the potential of enhancing this activity. The series of Pd(II) complexes includes complexes 2a, 2f, and 2h, which were previously reported by our research group as catalysts in Suzuki–Miyaura cross-coupling reaction in aqueous media. Besides their complete characterisation, some structures have been unequivocally corroborated by single-crystal X-ray diffraction (SC-XRD). To evaluate the cytotoxic potential of the complexes, a preliminary in vitro study was conducted on different cancerous cell lines, including using COS-7 cells as a healthy cell line. Notably, complexes 2e, 2f, and 3b exhibited selectivity towards human chronic myelogenous leukaemia (K562), demonstrating IC50 values of 7.73 ± 1.4 µM, 8.53 ± 1.9 µM, and 8.83 ± 1.5 µM, respectively. Remarkably, the selectivity of these complexes surpassed that of cisplatin. Furthermore, in silico analysis indicated a higher binding energy of these complexes to DNA when compared to cisplatin. Full article
(This article belongs to the Special Issue Editorial Board Members’ Collection Series in “Featuring Ligands and Their Applications in Coordination Chemistry”, 2nd Edition)
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12 pages, 1752 KB  
Article
Bimetallic 2,4-Dichlorophenoxyacetates EU(III) and GD(III): Composition, Structure, and Luminescent Properties
by Oleg Konnik, Alexey Gusev, Elena Braga, Igor Nauhatsky, Maxim Shpak, Natalia Gogoleva, Mikhail Kiskin and Wolfgang Linert
Inorganics 2025, 13(12), 397; https://doi.org/10.3390/inorganics13120397 - 29 Nov 2025
Viewed by 419
Abstract
The possibility of obtaining different structural types for gadolinium–europium heterometallic complexes by implementing the “structural type memory” effect is described. A series of seven Eu(III)/Gd(III) compounds with 2,4-dichlorophenoxyacetate, having the same composition but belonging to different structural types, was synthesized and structurally characterized. [...] Read more.
The possibility of obtaining different structural types for gadolinium–europium heterometallic complexes by implementing the “structural type memory” effect is described. A series of seven Eu(III)/Gd(III) compounds with 2,4-dichlorophenoxyacetate, having the same composition but belonging to different structural types, was synthesized and structurally characterized. The photoluminescent properties of the obtained compounds were studied. It was shown that compounds crystallizing in the triclinic phase in the P-1 space group exhibit more effective photoluminescence than similar compounds in the monoclinic symmetry with the P21/n space group. Full article
(This article belongs to the Section Coordination Chemistry)
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10 pages, 1447 KB  
Article
Controlling Film Formation of Ag-Chalcogenate Coordination Polymer via Ag Ion-Doped Polymer Substrates
by Takaaki Tsuruoka, Riko Oishi, Yohei Takashima and Kensuke Akamatsu
Inorganics 2025, 13(12), 396; https://doi.org/10.3390/inorganics13120396 - 29 Nov 2025
Viewed by 371
Abstract
Coordination polymers, particularly those with one- and two-dimensional structures, have garnered significant attention owing to their excellent electrical and optical properties. However, the development of reliable molding techniques for fabricating thin films, pellets, and ingots remains critical for practical applications. In this study, [...] Read more.
Coordination polymers, particularly those with one- and two-dimensional structures, have garnered significant attention owing to their excellent electrical and optical properties. However, the development of reliable molding techniques for fabricating thin films, pellets, and ingots remains critical for practical applications. In this study, we introduce a novel approach for the direct formation of continuous Ag-coordinated polymer thin films on polymer substrates doped with Ag ions. This process involves ion exchange between the doped Ag ions within the substrate and the protons of the organic ligands, followed by the formation of interfacial complexes between the eluted Ag ions and ligands. Time-resolved analysis revealed that ligand concentration plays a crucial role in thin film formation. Specifically, higher ligand concentrations accelerate nucleation, resulting in the formation of thin films composed of densely packed small-sized crystals. These findings demonstrate the effectiveness of the proposed method for fabricating high-density, uniformly coordinated polymer thin films. Full article
(This article belongs to the Special Issue State-of-the-Art Inorganic Chemistry in Japan)
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18 pages, 2670 KB  
Review
Accelerated Discovery of Energy Materials via Graph Neural Network
by Zhenwen Sheng, Hui Zhu, Bo Shao, Yu He, Zhuang Liu, Suqin Wang and Ming Sheng
Inorganics 2025, 13(12), 395; https://doi.org/10.3390/inorganics13120395 - 29 Nov 2025
Viewed by 1667
Abstract
Graph neural networks (GNNs) have rapidly matured into a unifying, end-to-end framework for energy-materials discovery. By operating directly on atomistic graphs, modern angle-aware and equivariant architectures achieve formation-energy errors near 10 meV atom−1, sub-0.1 V voltage predictions, and quantum-level force fidelity—enabling [...] Read more.
Graph neural networks (GNNs) have rapidly matured into a unifying, end-to-end framework for energy-materials discovery. By operating directly on atomistic graphs, modern angle-aware and equivariant architectures achieve formation-energy errors near 10 meV atom−1, sub-0.1 V voltage predictions, and quantum-level force fidelity—enabling nanosecond molecular dynamics at classical cost. In this review, we provide an overview of the basic principles of GNNs, widely used datasets, and state-of-the-art architectures, including multi-GPU training, calibrated ensembles, and multimodal fusion with large language models, followed by a discussion of a wide range of recent applications of GNNs in the rapid screening of battery electrodes, solid electrolytes, perovskites, thermoelectrics, and heterogeneous catalysts. Full article
(This article belongs to the Special Issue Feature Papers in Inorganic Solid-State Chemistry 2025)
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12 pages, 1873 KB  
Article
Fabrication of Cu-Doped Li4Ti5O12 Particles Embedded in Reduced Graphene Oxide Nanosheets for High-Rate Lithium-Ion Battery Anode
by Xiaoqian Deng, Menghan Zhu, Miao He, Zuyong Feng and Beibei Zhang
Inorganics 2025, 13(12), 394; https://doi.org/10.3390/inorganics13120394 - 29 Nov 2025
Viewed by 436
Abstract
This study presents the synthesis of Cu-doped Li4Ti5O12 (LTO) and Cu-doped Li4Ti5O12@reduced graphene oxide (rGO) anode materials via a simple wet chemical approach combined with freeze-drying. The LTO-0.1Cu@rGO anode delivers an ideal [...] Read more.
This study presents the synthesis of Cu-doped Li4Ti5O12 (LTO) and Cu-doped Li4Ti5O12@reduced graphene oxide (rGO) anode materials via a simple wet chemical approach combined with freeze-drying. The LTO-0.1Cu@rGO anode delivers an ideal rate capacity of 376, 350, 327, 297 and 259 mAh g−1 at 0.2, 0.5, 1.0, 2.0 and 5.0 A g−1, respectively, and exhibits stable, long-life cyclic performance of 223.0 mAh g−1 at 5.0 A g−1 after 1000 cycles with 94.8% retention. This superior electrochemical performance is attributed to the unique structure of Cu-doped LTO particles that are uniformly embedded within a conductive, interconnected rGO network. Therefore, these results indicate that combined doping and coating strategies have great potential for enhancing the electrochemical properties of LTO anodes for LIBs. Full article
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16 pages, 1304 KB  
Article
Stereo-Control in Zn(II) and Cd(II) Complexes of Tetraamines with Azacyclic Cores
by Hanan A. A. Althobaiti, Benson M. Kariuki, Grace Lancey, James A. Platts, Olivia Ann Westland and Paul David Newman
Inorganics 2025, 13(12), 393; https://doi.org/10.3390/inorganics13120393 - 28 Nov 2025
Viewed by 443
Abstract
Halide-dictated stereoselective formation of octahedral Δ-cis-α-[Zn(L)Cl2] or trigonal bipyramidal Λ-[Zn(L)I]I, where L is a chiral tetramine with a pyrrolidine or piperidine core, has been observed in both the solid state and in solution through a combination of [...] Read more.
Halide-dictated stereoselective formation of octahedral Δ-cis-α-[Zn(L)Cl2] or trigonal bipyramidal Λ-[Zn(L)I]I, where L is a chiral tetramine with a pyrrolidine or piperidine core, has been observed in both the solid state and in solution through a combination of SCXRD analysis, NMR spectroscopy, and theoretical calculations. Chameleonic behaviour is exhibited by the bromido compounds which form five- or six-coordinate complexes depending on the nature of the tetramine ligand. Only six-coordinate Δ-cis-α-[Cd(L)X2] complexes are observed for Cd(II), irrespective of L or X. Full article
(This article belongs to the Section Coordination Chemistry)
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18 pages, 4499 KB  
Article
Design of Surfactant-Free Microemulsions Composed of n-Pentanol, Ethanol, and Water: Application in Silica Nanoparticle Synthesis
by Martina Gudelj, Marina Kranjac, Ita Hajdin, Matija Tomšič, Janez Cerar, Ante Prkić and Perica Bošković
Inorganics 2025, 13(12), 392; https://doi.org/10.3390/inorganics13120392 - 28 Nov 2025
Viewed by 551
Abstract
This study investigates the formation, physicochemical properties, and applicability of surfactant-free microemulsions (SFMEs) as nanoreactors for the synthesis of silicon dioxide nanoparticles. Surfactant-free systems offer a promising and environmentally benign alternative to traditional microemulsions in which particle formation is governed by surfactants, yet [...] Read more.
This study investigates the formation, physicochemical properties, and applicability of surfactant-free microemulsions (SFMEs) as nanoreactors for the synthesis of silicon dioxide nanoparticles. Surfactant-free systems offer a promising and environmentally benign alternative to traditional microemulsions in which particle formation is governed by surfactants, yet their structural behavior and synthesis mechanisms remain insufficiently understood. A ternary system composed of water, ethanol, and n-pentanol was selected as a model, and its structural organization was analyzed through electrical conductivity, surface tension, and dynamic light scattering (DLS) measurements. The results revealed a broad single-phase region, indicating high miscibility of the components and the formation of dynamically connected polar domains. Electrical conductivity data suggested gradual reorganization of the internal structure without a distinct percolation threshold, while surface tension analysis and the corresponding Gibbs free energies of aggregation (ΔG°) reflected a weaker thermodynamic driving force for aggregation compared to systems containing longer-chain alcohols. DLS measurements confirmed the presence of fluctuating aggregates with hydrodynamic radii between 30 and 85 nm, consistent with literature values for surfactant-free systems. Based on these findings, silica nanoparticles were synthesized within selected compositions of the single-phase region. The resulting particles exhibited predominantly spherical morphology and variable dispersity, reflecting the moderate structural stability of the underlying microemulsion. The synthesized silica nanoparticles typically ranged from approximately 0.9 to 1.2 μm in diameter, reflecting the structural characteristics of the selected SFME compositions. Overall, the results demonstrate that water/ethanol/n-pentanol SFMEs provide new insights into surfactant-free aggregation processes and offer a sustainable route for the synthesis of inorganic nanoparticles. Full article
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18 pages, 3309 KB  
Article
DNA and BSA Binding, Molecular Docking Interactions and ADMET Properties of New PEPPSI-Type Palladium Complexes
by Elvan Üstün, Neslihan Şahin and David Sémeril
Inorganics 2025, 13(12), 391; https://doi.org/10.3390/inorganics13120391 - 27 Nov 2025
Viewed by 585
Abstract
Five novel PEPPSI-type palladium(II) complexes, dichloro[1-isopropyl-3-(arylmethyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II), were synthesized and characterized through nuclear magnetic resonance and Fourier-transform infrared spectroscopy. The DNA- and BSA-binding analyses of PEPPSI-type palladium (II) complexes were performed with UV-Vis spectroscopy by means of the Benesi-Hildebrand method. The results indicated [...] Read more.
Five novel PEPPSI-type palladium(II) complexes, dichloro[1-isopropyl-3-(arylmethyl)-5,6-dimethylbenzimidazolin-2-ylidene]pyridine palladium(II), were synthesized and characterized through nuclear magnetic resonance and Fourier-transform infrared spectroscopy. The DNA- and BSA-binding analyses of PEPPSI-type palladium (II) complexes were performed with UV-Vis spectroscopy by means of the Benesi-Hildebrand method. The results indicated that complex 1b (arylmethyl = 3-methylbenzyl) exhibited the strongest binding constant against DNA, with a value of 5.5 × 103 M−1, while complex 1d (arylmethyl = 2-chlorobenzyl) exhibited the highest binding affinity for BSA, reaching 2.8 × 104 M−1. In addition, the binding characteristics of DNA and BSA were assessed through the implementation of molecular docking methodologies. These methodologies displayed results that were in accordance with the experimental results. The molecules were also assessed for their ADME properties, with a focus on determining their drug-likeness potential. The five complexes were found to be compatible with the Veber and Egan rules. Full article
(This article belongs to the Special Issue Metal-Based Compounds: Relevance for the Biomedical Field, 2nd Edition)
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10 pages, 2085 KB  
Article
Blue and Green Phosphorescent Organic Light-Emitting Diodes Based on Bis(cyclometalated) Tetrahydrocurcuminate Iridium(III) Complexes
by Francesco Fagnani, Alessia Colombo, Claudia Dragonetti, Mattia Fontani, Dominique Roberto, Massimo Cocchi, Simona Fantacci and J. A. Gareth Williams
Inorganics 2025, 13(12), 390; https://doi.org/10.3390/inorganics13120390 - 27 Nov 2025
Viewed by 609
Abstract
The non-linear optical and antitumoral properties of cis-Ir(N,C-ppy)2(O,O-THC) have previously been established (where ppy and THC are the deprotonated forms of 2-phenylpyridine and tetrahydrocurcumin, respectively). In the present study, this complex is investigated as a green [...] Read more.
The non-linear optical and antitumoral properties of cis-Ir(N,C-ppy)2(O,O-THC) have previously been established (where ppy and THC are the deprotonated forms of 2-phenylpyridine and tetrahydrocurcumin, respectively). In the present study, this complex is investigated as a green phosphorescent emitter for an OLED fabricated by solution processing. The device efficiency is similar to that of an analogue employing the archetypal complex cis-Ir(N,C-ppy)2(O,O-acac), but shows a higher luminance at low applied voltages (<6 V). In order to explore whether this effect might be observed in the blue region too, a new derivative has been prepared and characterized, namely cis-Ir(N,C-F2ppy)2(O,O-THC) (F2ppyH = 2-(2,4-difluorophenyl)pyridine). It, too, gives an OLED with a particularly high luminance at low voltage, suggesting a beneficial effect of substituting acetylacetonate by tetrahydrocurcuminate. Full article
(This article belongs to the Special Issue Application of Transition Metal Complexes in Biomedical and Chemical Fields)
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19 pages, 9897 KB  
Article
The Effect of the Glycine-to-Oxidant Ratio on the Characteristics and Catalytic Performance of VOx/MgO Catalysts for ODH of n-Octane
by Pinkie Ntola, Sooboo Singh, Abdul S. Mahomed, Ezra J. Olivier, Mzamo Shozi, Andrea Russell, Veronica Celorrio and Holger B. Friedrich
Inorganics 2025, 13(12), 389; https://doi.org/10.3390/inorganics13120389 - 27 Nov 2025
Viewed by 447
Abstract
The synthesis of VOx/MgO catalysts by solution combustion synthesis was investigated using varying molar ratios of glycine to oxidant. The effect of varying the fuel amount on morphology, phase composition, surface area, crystallite size, elemental distribution, and coordination environment around V [...] Read more.
The synthesis of VOx/MgO catalysts by solution combustion synthesis was investigated using varying molar ratios of glycine to oxidant. The effect of varying the fuel amount on morphology, phase composition, surface area, crystallite size, elemental distribution, and coordination environment around V was investigated. The results showed that the morphology, surface area, and crystallite size are all dependent on the flame temperature during the combustion process, which is dependent on the amount of fuel added. Results also suggested that adding glycine in excess lowers the combustion temperature. The catalysts were tested for the ODH of n-octane. The catalyst with superior catalytic properties was the stoichiometric sample, in which equal molar ratios of the fuel and oxidizer were added. The better catalytic performance was related to the contribution of the VOx species from the magnesium vanadate phase. This is the only sample in which vanadates were detected. Catalysts synthesized under fuel-lean and fuel-rich conditions were characterized by large crystallites and the absence of detectable magnesium vanadates, using XRD. Full article
(This article belongs to the Special Issue Transition Metal Catalysts: Design, Synthesis and Applications)
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14 pages, 2595 KB  
Article
New Electromagnetic Shielding Materials Based on Viscose/Maghemite/Goethite/Polysiloxane
by Razvan Rotaru, Elena Ungureanu, Bogdan M. Tofănică, Ovidiu C. Ungureanu and Maria E. Fortună
Inorganics 2025, 13(12), 388; https://doi.org/10.3390/inorganics13120388 - 26 Nov 2025
Viewed by 574
Abstract
In this study, we present a convenient approach for the preparation of viscose, maghemite, goethite, and poly(methylhydro-dimethyl)siloxane hybrid materials possessing electromagnetic shielding properties, thermal stability, strong magnetization, and very good hydrophobicity. The chemical compositions, morphologies, thermal properties, magnetic measurements, wettability, and dielectric properties [...] Read more.
In this study, we present a convenient approach for the preparation of viscose, maghemite, goethite, and poly(methylhydro-dimethyl)siloxane hybrid materials possessing electromagnetic shielding properties, thermal stability, strong magnetization, and very good hydrophobicity. The chemical compositions, morphologies, thermal properties, magnetic measurements, wettability, and dielectric properties of the prepared composites and pristine precursors were thoroughly investigated by Fourier transform infrared spectroscopy (FTIR), scanning and transmission electron microscopy (SEM and TEM), thermal degradation (TG, DTG, and DTA), magnetic measurements (magnetization, thermomagnetic curves, relative magnetic permeability), and dielectric spectrometry. Moreover, the electromagnetic shielding properties of pristine viscose and the final composite were assessed. Full article
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28 pages, 19314 KB  
Article
Texturing (Na0.5Bi0.5)TiO3-KNbO3-SrTiO3 Electrostrictive Ceramics by Templated Grain Growth Using (Na0.5Bi0.5)TiO3 Platelets
by Arum Ayuningsih, Nazım Ecebaş, Tran Thi Huyen Tran, John G. Fisher, Jong-Sook Lee, Woo-Jin Choi and Wook Jo
Inorganics 2025, 13(12), 387; https://doi.org/10.3390/inorganics13120387 - 26 Nov 2025
Viewed by 459
Abstract
Electrostriction is an intriguing behaviour of dielectric materials, characterized by stable electrostrain with minimal hysteresis. (Na0.5Bi0.5)TiO3-based ceramics show promising electrostrictive behaviour, particularly the 0.90(Na0.5Bi0.5)TiO3-0.08KNbO3-0.02SrTiO3 composition located near the [...] Read more.
Electrostriction is an intriguing behaviour of dielectric materials, characterized by stable electrostrain with minimal hysteresis. (Na0.5Bi0.5)TiO3-based ceramics show promising electrostrictive behaviour, particularly the 0.90(Na0.5Bi0.5)TiO3-0.08KNbO3-0.02SrTiO3 composition located near the morphotropic phase boundary between ferroelectric rhombohedral and relaxor pseudocubic phases. The templated grain growth method has been effectively used to control the grain orientation of NBT-based systems, thereby enhancing their electrical properties. In this study, texturing was introduced to 0.90(Na0.5Bi0.5)TiO3-0.08KNbO3-0.02SrTiO3 ceramics through homoepitaxial NBT platelets prepared via a three-step molten salt/topochemical microcrystal conversion method. By adding 4 wt% of NBT platelets combined with optimized sintering conditions, textured ceramics were prepared exhibiting a high Lotgering factor of 83% with enhancement of strain (0.02%) and polarization (3 µC/cm2) at an electric field of 40 kV/cm, as well as stable dielectric permittivity between 130 and 300 °C. Moreover, the electrostrictive coefficient of textured ceramics increased by ~0.004 C2m−4 compared to that of untextured ceramics, confirming the improvement of the electrostrictive response. These results demonstrate that homoepitaxial templating effectively improves the electrical properties of NBT-KN-ST ceramics while preserving their electrostrictive nature, which offers a viable route for designing lead-free electrostrictive materials. Full article
(This article belongs to the Special Issue Recent Progress in Perovskites)
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15 pages, 4603 KB  
Article
The Impact Mechanism of Y Doping on the Thermoelectric Properties and Financial Costs of Oxide for Application of Thermal Power Generation
by Tongqiang Xiong, Jie Zhang, Bo Feng, Bowei Yang, Min Gao, Shilong Pan, Wenji Lv, Zhiwen Yang, Zikang Hu, Tong Tang, Wenzheng Li, Suoluoyan Yang, Haitao Zhang and Yonghong Chen
Inorganics 2025, 13(12), 386; https://doi.org/10.3390/inorganics13120386 - 25 Nov 2025
Viewed by 439
Abstract
This paper delves into the impact of Y doping on In2O3 thermoelectric materials. Yttrium doping significantly modifies the properties of In2O3, with far-reaching implications for its thermoelectric performance and mechanical characteristics. In the electrical domain, Y [...] Read more.
This paper delves into the impact of Y doping on In2O3 thermoelectric materials. Yttrium doping significantly modifies the properties of In2O3, with far-reaching implications for its thermoelectric performance and mechanical characteristics. In the electrical domain, Y3+ substitution for In3+ optimizes carrier concentration and mobility. The alteration of the electronic band structure leads to a balanced improvement in the Seebeck coefficient and electrical conductivity, boosting the power factor. Despite initial lattice distortion-induced mobility changes, carrier screening at suitable doping levels counteracts this, enhancing overall electrical conductivity. Regarding thermal conductivity, multiple factors act synergistically. Lattice distortion, along with the generation of point defects, dislocations, nanostructuring, and modulated electron–phonon interactions, jointly reduce heat transfer. This reduction is vital for maintaining a substantial temperature gradient, a prerequisite for efficient thermoelectric conversion. The observed increase in ZT (the thermoelectric device figure of merit) with the highest value from ~0.055 to ~0.275. Full article
(This article belongs to the Special Issue Inorganic Thermoelectric Materials: Advances and Applications)
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14 pages, 1930 KB  
Article
Ex-Post Evaluation of Computational Forecast Accuracy: The Potassium Ion Coordination in a Catecholic Compound
by Giuseppe M. Lombardo and Francesco Punzo
Inorganics 2025, 13(12), 385; https://doi.org/10.3390/inorganics13120385 - 24 Nov 2025
Viewed by 434
Abstract
In the present work we report a detailed description of the structural features of the protocatechuic potassium salt. The X-ray data collection evidenced a complex structure where there is a struggle between the catecholic and carboxylic functions to coordinate the potassium ion. The [...] Read more.
In the present work we report a detailed description of the structural features of the protocatechuic potassium salt. The X-ray data collection evidenced a complex structure where there is a struggle between the catecholic and carboxylic functions to coordinate the potassium ion. The experimental data have been analyzed on the basis of various different Molecular Dynamics approaches, and they were compared to previous structural experimental and computational data on similar compounds. An improvement for the Dreiding Force Field for what concerns the K+ ion has been implemented to achieve the computational results. Full article
(This article belongs to the Special Issue State-of-the-Art Inorganic Chemistry in Italy)
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27 pages, 4441 KB  
Article
Computational Insights into Iron Coordination Disruption in the Human Transferrin–Neisseria meningitidis Bacterial Protein Complex
by Celile Dervişoğlu Özdemir, Gizem Nur Duran, Volkan Fındık, Mehmet Özbil and Safiye Sağ Erdem
Inorganics 2025, 13(12), 384; https://doi.org/10.3390/inorganics13120384 - 24 Nov 2025
Viewed by 936
Abstract
Among many metal ions in biological systems, iron plays a fundamental role. Transferrins are iron-binding glycoproteins responsible for transporting Fe3+ in vertebrate blood. Neisseria meningitidis, a Gram-negative pathogen causing meningitis, relies on iron for survival and acquires it from human transferrin [...] Read more.
Among many metal ions in biological systems, iron plays a fundamental role. Transferrins are iron-binding glycoproteins responsible for transporting Fe3+ in vertebrate blood. Neisseria meningitidis, a Gram-negative pathogen causing meningitis, relies on iron for survival and acquires it from human transferrin (hTf) using two surface proteins, TbpA and TbpB. These proteins interact with hTf to form a ternary TbpA–TbpB–hTf complex, enabling iron capture from the host. The absence of an experimental crystal structure for this complex has hindered computational studies, a detailed understanding of Fe3+ dissociation, and designing efficient therapeutics. This study presents the first computational model of the ternary complex, its validation, and molecular dynamics simulations. Structural analyses revealed key electrostatic interactions regulating Fe3+ coordination and essential contact regions between proteins. The role of Lys359 from TbpA was investigated via QM/MM calculations by evaluating Fe3+ binding energies of isolated hTf, the ternary complex, and Lys359Ala, Lys359Arg, Lys359Asp mutant models. Results revealed that the proton transfer from Lys359 leads to disruption of Tyr517–Fe3+ coordination, facilitating iron transfer to the bacterial system. Natural bond orbital analysis confirmed this mechanism. The findings provide new molecular insight into N. meningitidis iron acquisition and identify Lys359 as a potential target for covalent inhibitor design, guiding the development of novel therapeutics against meningococcal infection. Full article
(This article belongs to the Special Issue Advances in Metal Ion Research and Applications)
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