jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jan U. Bergsch | Alexandra M. Z. Slawin | Petr Kilián | Brian A. Chalmers
Source: Molbank (article, 2023-05-30)
Field: Chemistry — Inorganic Chemistry

Phosphine–Stibine and Phosphine–Stiborane peri-Substituted Donor–Acceptor Complexes Two novel Sb(III) and Sb(V) peri-substituted acenaphthene phosphorus−antimony compounds were prepared. The Sb(III) compound, 1, was prepared via reacting the organolithium precursor with dichloro(p-tolyl)Stibine, and 2 was prepared by the chlorination of 1. Both 1 and 2 were characterized by multinuclear (1H, 13C and 31P) NMR spectroscopy, and their molecular structures resolved by single-crystal X-ray diffraction. Both compounds show a dative P−Sb interaction with the antimony being the acceptor group in both cases owing to its Lewis acidity. Stibine ; Chemistry ; Phosphine ; Antimony ; Acenaphthene ; Acceptor ; Nuclear magnetic resonance spectroscopy ; Lewis acids and bases ; Medicinal chemistry ; Inorganic chemistry ; Organic chemistry ; Catalysis ; Arsine ; Anthracene Synthesis and characterization of novel inorganic/organometallic compounds ; Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties
Authors: Luke H Denoyer | Angelica Benavidez | A. J. Brearley | Kannan Ramaiyan | Fernando H. Garzón
Source: ECS Transactions (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Chemical Stability of BaMg<sub>0.33</sub>Nb<sub>0.67-X</sub>Fe<sub>x</sub>O<sub>3-δ</sub> in High Temperature Methane Conversion Environments Doped perovskite metal oxide catalysts of the form A(B x M 1-x )O 3-δ have been instrumental in the development of solid oxide electrolyzers/fuel cells. In addition, this material class has also been demonstrated to be effective as a heterogeneous catalyst. Co-doped barium niobate perovskites have shown remarkable stability in highly acidic CO 2 sensing measurements/environments (1). However, the reason for their chemical stability is not well understood. Doping with transition metal cations for B site cations often leads to exsolution under reducing conditions. Many perovskites used for the oxidative coupling of methane (OCM) or the electrochemical oxidative coupling of methane (E-OCM) either lack long term stability, or catalytic activity within these highly reducing methane environments. The Mg and Fe co-doped barium niobate BaMg 0.33 Nb 0.67-x Fe x O 3-δ shown activity in E-OCM reactors over long periods (2) (&gt;100 hrs) with no iron metal exsolution observed by diffraction or STEM EDX measurements. In contrast, iron decorated BaMg 0.33 Nb 0.67 O 3 showed little C2 conversion activity. Perovskite (structure) ; Oxide ; Catalysis ; Materials science ; Methane ; Barium ; Inorganic chemistry ; Oxidative coupling of methane ; Transition metal ; Doping ; Metal ; Chemical stability ; Chemical engineering ; Chemistry ; Crystallography ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Mohsen Mirzakhani | Soroush Naseri | Lotti Egger | Arnulf Rosspeintner | Homayoun Nozary | Claude Piguet
Source: Small (article, 2023-05-19)
Field: Materials Science — Materials Chemistry

Rational Loading of Linear Multi‐Site Receptors with Functional Lanthanide Containers: The Missing Link between Oligomers and Polymers Although metal-containing organic polymers are becoming essential for modern applications in lighting, catalysis, and electronic devices, very little is known about their controlled metallic loading, which mainly limits their design to empirical mixing followed by characterization and often hampers rational developments. Focusing on the appealing optical and magnetic properties of 4f-block cations, the host-guest reactions leading to linear lanthanidopolymers already display some unexpected dependence of the binding-site affinities on the length of the organic polymer backbone: a drift usually, and erroneously, assigned to intersite cooperativity. Taking advantage of the parameters obtained for the stepwise thermodynamic loading of a series of rigid linear multi-tridentate organic receptors with increasing length, N = 1 (monomer L1), N = 2 (dimer L2), and N = 3 (trimer L3), with [Ln(hfa)3] containers in solution (Ln = trivalent lanthanide cations, hfa<sup>-</sup> = 1,1,1,5,5,5-hexafluoro-pentane-2,4-dione anion), it is demonstrated here that the site-binding model, based on the Potts-Ising approach, successfully predicts the binding properties of the novel soluble polymer P2<sup>N</sup> made up of nine successive binding units . An in-depth examination of the photophysical properties of these lanthanidopolymers shows impressive UV→vis downshifting quantum yields for the europium-based red luminescence, which can be modulated by the length of the polymeric chain. Lanthanide ; Link (geometry) ; Polymer ; Linear polymer ; Rational design ; Materials science ; Cross-link ; Polymer chemistry ; Polymer science ; Combinatorial chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material ; Mathematics ; Combinatorics Lanthanide and Transition Metal Complexes ; Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes
Authors: Cheng-Lin Chan | Shao‐Chi Lee | Hsuan‐Hung Liao
Source: STAR Protocols (article, 2023-01-19)
Field: Chemistry — Organic Chemistry

A protocol for the gram-scale synthesis of polyfluoroaryl sulfides via an S Ar step Polyfluoroaryl sulfide is one of the prevalent motifs ubiquitous in materials and pharmaceutical chemistry. We herein describe a simple yet efficient procedure for their synthesis from readily available thiols and polyfluoroarenes via an S<sub>N</sub>Ar step. We detail specific steps for a gram-scale preparation of 2-((perfluoropyridin-4-yl)thio)benzo[d]thiazole 3 from mercaptobenzothiazole 1 and pentafluoropyridine 2. For complete details on the use and execution of this protocol, please refer to Liao et al. (2022).<sup>1</sup>. Gram ; Protocol (science) ; Combinatorial chemistry ; Nucleophilic aromatic substitution ; Thiazole ; Sulfide ; Simple (philosophy) ; Computer science ; Scale (ratio) ; Chemistry ; Organic chemistry ; Nucleophilic substitution ; Biology ; Physics Sulfur-Based Synthesis Techniques ; Click Chemistry and Applications ; Chemical Synthesis and Analysis
Authors: Junlei Zhou | Yuzhou Gu | Yuee Xie | Fen Qiao | Jiaren Yuan | Jingjing He | Sake Wang | Yangsheng Li | Yangbo Zhou
Source: Inorganics (article, 2023-07-15)
Field: Materials Science — Materials Chemistry

Strain Modulation of Electronic Properties in Monolayer SnP2S6 and GeP2S6 In recent years, two-dimensional (2D) materials have attracted significant attention due to their distinctive properties, including exceptional mechanical flexibility and tunable electronic properties. Via the first-principles calculation, we investigate the effect of strain on the electronic properties of monolayer SnP2S6 and GeP2S6. We find that monolayer SnP2S6 is an indirect bandgap semiconductor, while monolayer GeP2S6 is a direct bandgap semiconductor. Notably, under uniform biaxial strains, SnP2S6 undergoes an indirect-to-direct bandgap transition at 4.0% biaxial compressive strains, while GeP2S6 exhibits a direct-to-indirect transition at 2.0% biaxial tensile strain. The changes in the conduction band edge can be attributed to the high-symmetry point Γ being more sensitive to strain than K. Thus, the relocation of the conduction band and valence band edges in monolayer SnP2S6 and GeP2S6 induces a direct-to-indirect and indirect-to-direct bandgap transition, respectively. Consequently, the strain is an effective band engineering scheme which is crucial for the design and development of next-generation nanoelectronic and optoelectronic devices. Monolayer ; Direct and indirect band gaps ; Materials science ; Band gap ; Semiconductor ; Condensed matter physics ; Strain engineering ; Semimetal ; Strain (injury) ; Optoelectronics ; Nanotechnology ; Physics 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Sana Gharsallah | Abdulrahman Alsawi | Abdulelah H. Alsulami | Clarence Charnay | Mahmoud Chemingui
Source: Coatings (article, 2023-12-20)
Field: Materials Science — Materials Chemistry

Enhancing Magnesium Phosphate Cement Paste for Efficient Fluoride Adsorption In the present study, we explore the synthesis and characterization of novel composite materials derived from magnesium phosphate cement by incorporating varying quantities of aluminum, iron oxide, or alumina. These composites demonstrate promising properties related to water resistance and significant specific surface areas. Furthermore, our investigations reveal that aluminum, iron oxide, and phosphate constituents exhibit an affinity for fluoride retention. Consequently, we apply these synthesized materials for fluoride adsorption. Our results indicate a noteworthy adsorption capacity, ranging from 2.35 mg/g for cement synthesized with 0.25 g of aluminum to 4.84 mg/g for materials synthesized with 1.5 g of aluminum. The influence of incorporating alumina or iron oxide into these matrices is thoroughly examined. Additionally, we investigated the optimal conditions utilizing a range of analytical techniques, including scanning electron microscopy (SEM) equipped with an energy dispersive spectrometer (EDS), the Brunauer–Emmett–Teller (BET) method, X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analyses (TGA). To further elucidate this process, we perform equilibrium modeling and present experimental data in accordance with the Langmuir, Freundlich, Temkin, and Dubinin–Radushkevich isotherms. Thermogravimetric analysis ; Adsorption ; Materials science ; Fourier transform infrared spectroscopy ; Fluoride ; Langmuir ; Freundlich equation ; Chemical engineering ; Scanning electron microscope ; Magnesium ; Phosphate ; Cement ; Oxide ; Iron oxide ; Aluminium ; Nuclear chemistry ; Inorganic chemistry ; Composite material ; Metallurgy ; Chemistry ; Organic chemistry Magnesium Oxide Properties and Applications ; Phosphorus and nutrient management ; Layered Double Hydroxides Synthesis and Applications
Authors: Simon van Hurne | Thomas J. M. Buijsen | Maarten M. J. Smulders
Source: Journal of Polymer Science (article, 2023-08-18)
Field: Materials Science — Polymers and Plastics

<scp>Tuning</scp> material properties of covalent adaptable networks containing <scp>boronate‐TetraAzaADamantane</scp> bonds through systematic variation in electron density of ring substituents Abstract An outstanding challenge in modern society remains how to make crosslinked polymers (thermosets) more recyclable. A breakthrough solution to this challenge has been the introduction of dynamic covalent bonds in polymer networks, yielding covalent adaptable networks (CANs). Ongoing research is focused on finding new suitable dynamic covalent chemistries and on how to tune the material properties of CANs derived from these new chemistries. Here, we first compare two different dynamic boronic acid based covalent adaptable networks, namely, a conventional boronate‐diol and a novel boronate‐TetraAzaADamantane (TAAD) system. We show that incorporating boronate‐TAAD bonds in networks results in stiffer materials, as seen in a slower relaxation and higher shear and storage moduli. This offers access to more mechanically robust boronate‐based materials, compared to conventional boronate‐based gels. Next, we investigate the effect of molecular tuning via the electron density of meta ‐positioned ring substituents on the macroscopic material properties for the boronate‐TAAD network. By comparing relaxation experiments on materials with different substituents, we show that the macroscopic network relaxation can be tuned through the Hammett parameter of the meta‐ substituent and the activation energy of the boronate‐TAAD exchange. This enables subtle control over the (dynamic) material properties of these novel, robust boronate‐based networks. Covalent bond ; Chemistry ; Dynamic covalent chemistry ; Network covalent bonding ; Polymer ; Relaxation (psychology) ; Nanotechnology ; Combinatorial chemistry ; Polymer chemistry ; Computational chemistry ; Organic chemistry ; Materials science ; Molecule Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Advanced Polymer Synthesis and Characterization
Authors: Alexander G. Martynov | Kirill P. Birin | Gayane A. Kirakosyan | Yulia G. Gorbunova | А. Yu. Tsivadze
Source: Molecules (article, 2023-05-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Site-Selective Solvation-Induced Conformational Switching of Heteroleptic Heteronuclear Tb(III) and Y(III) Trisphthalocyaninates for the Control of Their Magnetic Anisotropy In the present work, we report the synthesis of isomeric heteronuclear terbium(III) and yttrium(III) triple-decker phthalocyaninates <b>[(BuO)<sub>8</sub>Pc]M[(BuO)<sub>8</sub>Pc]M*[(15C5)<sub>4</sub>Pc]</b> (M = Tb, M* = Y or M = Y, M* = Tb, [(BuO)<sub>8</sub>Pc]<sup>2-</sup>-octa-<i>n</i>-butoxyphthalocyaninato-ligand, [(15C5)<sub>4</sub>Pc]<sup>2-</sup>-tetra-15-crown-5-phthalocyaninato-ligand). We show that these complexes undergo solvation-induced switching: the conformers in which both metal centers are in square-antiprismatic environments are stabilized in toluene, whereas in dichloromethane, the metal centers M and M* are in distorted prismatic and antiprismatic environments, respectively. This conclusion follows from the detailed analysis of lanthanide-induced shifts in <sup>1</sup>H NMR spectra, which makes it possible to extract the axial component of the magnetic susceptibility tensor χaxTb and to show that this term is particularly sensitive to conformational switching when terbium(III) ion is placed in the switchable "M" site. This result provides a new tool for controlling the magnetic properties of lanthanide complexes with phthalocyanine ligands. Heteronuclear molecule ; Terbium ; Lanthanide ; Ligand (biochemistry) ; Chemistry ; Solvation ; Metal ; Crystallography ; Yttrium ; Stereochemistry ; Nuclear magnetic resonance spectroscopy ; Solvent ; Ion ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Porphyrin and Phthalocyanine Chemistry
Authors: Anastasiia I. Uliankina | В. А. Горбунов | Mónica Calatayud
Source: Catalysis Today (article, 2023-09-26)
Field: Materials Science — Materials Chemistry

Ab initio characterization of hybrid MOF-MXenes surfaces: The case of Cu-pyridyl on Ti2CO2 MXenes ; Characterization (materials science) ; Ab initio ; Catalysis ; Chemistry ; Heterogeneous catalysis ; Computational chemistry ; Materials science ; Nanotechnology ; Organic chemistry MXene and MAX Phase Materials ; Nanomaterials for catalytic reactions ; Advanced Photocatalysis Techniques
Authors: Andreis Lau | Zhan Yang | Bo Wu | Zijie Qiu | Zheng Zhao | Ben Zhong Tang
Source: ChemRxiv (preprint, 2023-09-04)
Field: Materials Science — Materials Chemistry

Aggregation-induced emission materials based on restriction of intramolecular vibration Aggregation-induced emission (AIE) is a photophysical phenomenon wherein luminescent materials exhibit weak emission in solution but strong emission after aggregation. This phenomenon has garnered significant attention in the realm of multifunctional luminescent materials. Specifically, AIE molecules, which operate through the restriction of intramolecular vibration (RIV) mechanism, have emerged as a pivotal constituent of AIE materials, captivating the interest of both academia and industry. This review aims to present a comprehensive overview of recent advancements in the domain of RIV-type AIE and its associated areas. It encompasses a survey of the classifications, molecular design strategies, and mechanisms underlying RIV-type AIE molecules. Furthermore, the review delves into the prospects and challenges encountered in the realm. We hope this review can provide novel insights into the theory, materials, and applications in the field of biochemistry and organic photoelectric. Intramolecular force ; Aggregation-induced emission ; Realm ; Nanotechnology ; Luminescence ; Tetraphenylethylene ; Phenomenon ; Materials science ; Chemistry ; Physics ; Optoelectronics ; Philosophy ; Stereochemistry ; Political science ; Fluorescence ; Epistemology Luminescence and Fluorescent Materials ; Organoboron and organosilicon chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds
Authors: Selene Acosta | Juan Casanova‐Cháfer | Eduard Llobet | Axel Hemberg | Mildred Quintana | Carla Bittencourt
Source: Chemosensors (article, 2023-06-02)
Field: Materials Science — Materials Chemistry

Plasma-Sputtered Growth of Ni-Pd Bimetallic Nanoparticles on Carbon Nanotubes for Toluene Sensing The properties of carbon nanotubes (CNTs) can be effectively tailored by decorating their surface with metal nanoparticles. For the decoration, first plasma functionalization is used to add oxygen chemical groups to the CNTs surface. Afterwards, the Ox-CNTs are decorated with Ni-Pd bimetallic nanoparticles using plasma sputtering deposition, a clean, fast, and environmentally friendly functionalization method. The grafted oxygen groups serve as nucleation sites for the growth of the bimetallic nanoparticles. Finally, the Ni-Pd nanoparticle-decorated CNTs are assessed as a sensing layer for the detection of toluene. Bimetallic strip ; Surface modification ; Carbon nanotube ; Nanoparticle ; Materials science ; Nucleation ; Toluene ; Chemical engineering ; Nanotechnology ; Sputtering ; Layer (electronics) ; Carbon fibers ; Nanocomposite ; Metal ; Thin film ; Chemistry ; Metallurgy ; Composite material ; Organic chemistry Carbon Nanotubes in Composites ; Gas Sensing Nanomaterials and Sensors ; Nanopore and Nanochannel Transport Studies
Authors: Ryan Brisbin | Arya Karappilly Rajan | Md Imran Khan | Pravien S. Rajaram | Karen M. Russell | Sayantani Ghosh | Ryan D. Baxter
Source: Materials Advances (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Concentration-dependent emission from low molecular weight benzoyl pyrazinium salts Benzoyl pyrazinium salts are optically active in the visible region. Photophysical properties depend on chemical structure, concentration, and energy of photoexcitation. They represent a promising class of molecules with tunable emission properties. Photoexcitation ; Molecule ; Photochemistry ; Chemistry ; Ion ; Organic chemistry ; Excited state Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Fluorine in Organic Chemistry
Authors: Mi Zhang | Pei Huang | Jia‐Peng Liao | Mingyi Yang | Shuai‐Bing Zhang | Yufei Liu | Meng Lu | Shun‐Li Li | Yue‐Peng Cai | Ya‐Qian Lan
Source: Angewandte Chemie (article, 2023-09-15)
Field: Materials Science — Materials Chemistry

Relative Local Electron Density Tuning in Metal‐Covalent Organic Frameworks for Boosting CO<sub>2</sub>Photoreduction Abstract The high local electron density and efficient charge carrier separation are two important factors to affect photocatalytic activity, especially for the CO 2 photoreduction reaction. However, the systematic studies on the structure‐functional relationship regarding the above two factors based on precisely structure model are rarely reported. Herein, as a proof‐of‐concept, we developed a new strategy on the evaluation of local electron density by controlling the relative electron‐deficient (ED) and electron‐rich (ER) intensity of monomer at a molecular level based on three rational‐designed vinylene‐linked sp 2 carbon‐covalent organic frameworks (COFs). As expected, the as‐prepared vinylene‐linked sp 2 carbon‐conjugated metal‐covalent organic framework (MCOFs) (VL‐MCOF‐1) with molecular junction exhibited excellent activities for CO 2 ‐to‐HCOOH conversion (283.41 μmol g −1 h −1 ) and high selectivity of 97.1 %, much higher than the VL‐MCOF‐2 and g‐C 34 N 6 ‐COF, which is due to the synergistic effect of the multi‐electronic metal clusters (Cu 3 (PyCA) 3 ) (PyCA=pyrazolate‐4‐carboxaldehyde) as strong ER roles and cyanopyridine units as ED roles and active sites, as well as the boosted photo‐induced charge separation efficiency of vinyl connection and increased light utilization ability. These results not only provide a strategy for regulating the electron‐density distribution of photocatalysts at the molecular level but also offers profound insights for metal clusters‐based COFs to effective CO 2 conversion. Covalent bond ; Density functional theory ; Chemistry ; Monomer ; Metal ; Selectivity ; Conjugated system ; Covalent organic framework ; Photocatalysis ; Charge density ; Photochemistry ; Computational chemistry ; Catalysis ; Organic chemistry ; Polymer ; Physics Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Metal-Organic Frameworks: Synthesis and Applications
Authors: C. Botta | Federico Loi | Dario Alfè | Alessandro Baraldi
Source: Applied Surface Science (article, 2023-11-14)
Field: Materials Science — Materials Chemistry

Information hidden behind a single peak in the C 1s spectrum of graphene on Ir(111) Graphene ; Photoemission spectroscopy ; X-ray photoelectron spectroscopy ; Atomic physics ; Ab initio ; Core (optical fiber) ; Resolution (logic) ; Spectral line ; Atom (system on chip) ; Electronic structure ; Materials science ; Quality (philosophy) ; Angle-resolved photoemission spectroscopy ; Molecular physics ; Spectroscopy ; Chemistry ; Physics ; Condensed matter physics ; Nanotechnology ; Nuclear magnetic resonance Graphene research and applications ; Electron and X-Ray Spectroscopy Techniques ; Surface and Thin Film Phenomena
Authors: Tatiana Ghanem | Kwang Keat Leong | Hwandong Jang | Alexis Hardouin | Philippe Blanchard | Dominik Lungerich | Pierre Josse | Eunkyoung Kim | Clément Cabanetos
Source: Chemistry - An Asian Journal (article, 2023-02-08)
Field: Materials Science — Polymers and Plastics

From Textile Coloring to Light‐emitting Electrochemical Devices: Upcycling of the Isoviolanthrone Vat Dye Produced at ton scale, vat dyes are major environmental pollutants generated by the textile industry. However, they represent ideal and accessible candidates for chemical upcycling since they are usually composed of large π-conjugated scaffolds. Based on the valorization of "old" products, waste or even contaminant into high-added value goods, this concept can be easily transposed to the laboratories. As a contribution to the current environmental and ecological transition, we demonstrate herein the valorization/upcycling of wastewaters generated during the dyeing procedure. To do so, the reduced (leuco) form of vat violet 10, also known as isoviolanthrone, was functionalized to afford a readily soluble derivative that was subsequently and successfully used as active material in operating solution processed light-emitting electrochemical cells, that is, from textile dyeing to high-tech application. Dyeing ; Textile ; Electrochemistry ; Textile industry ; Materials science ; Nanotechnology ; Waste management ; Chemistry ; Engineering ; Composite material ; Electrode Conducting polymers and applications ; Dyeing and Modifying Textile Fibers ; Photochromic and Fluorescence Chemistry