jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Debmalya Ray | Meagan S. Oakley | Arup Sarkar | Xiaojing Bai | Laura Gagliardi
Source: Inorganic Chemistry (article, 2023-01-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Theoretical Investigation of Single-Molecule-Magnet Behavior in Mononuclear Dysprosium and Californium Complexes Early-actinide-based (U, Np, and Pu) single-molecule magnets (SMMs) have yet to show magnetic properties similar to those of highly anisotropic lanthanide-based ones. However, there are not many studies exploring the late-actinides (more than half-filled f shells) as potential candidates for SMM applications. We computationally explored the electronic structure and magnetic properties of a hypothetical Cf(III) complex isostructural to the experimentally synthesized Dy(dbm)<sub>3</sub>(bpy) complex (bpy = 2,2'-bipyridine; dbm = dibenzoylmethanoate) via multireference methods and compared them to those of the Dy(III) analogue. This study shows that the Cf(III) complex can behave as a SMM and has a greater magnetic susceptibility compared to other experimentally and computationally studied early-actinide-based (U, Np, and Pu) magnetic complexes. However, Cf spontaneously undergoes α-decay and converts to Cm. Thus, we also explored the isostructural Cm(III)-based complex. The computed magnetic susceptibility and <b>g</b>-tensor values show that the Cm(III) complex has poor SMM behavior in comparison to both the Dy(III) and Cf(III) complexes, suggesting that the performance of Cf(III)-based magnets may be affected by α-decay and can explain the poor performance of experimentally studied Cf(III)-based molecular magnets in the literature. Further, this study suggests that the ligand field is dominant in Cf(III), which helps to increase the magnetization blocking barrier by nearly 3 times that of its 4f congener. Isostructural ; Chemistry ; Dysprosium ; Lanthanide ; Magnet ; Actinide ; Crystallography ; Single-molecule magnet ; Molecule ; Ligand (biochemistry) ; Magnetization ; Magnetic susceptibility ; Inorganic chemistry ; Magnetic field ; Organic chemistry ; Ion Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Haicheng Liu | Kaidong Ruan | Kexin Ma | Jiawei Fei | Yu‐Mei Lin | Haiping Xia
Source: Nature Communications (article, 2023-09-11)
Field: Chemistry — Organic Chemistry

Synthesis of metalla-dual-azulenes with fluoride ion recognition properties Azulene-based conjugated systems are of great interests due to their unusual structures and photophysical properties. Incorporation of a transition metal into azulene skeleton presents an intriguing opportunity to combine the d<sub>π</sub>-p<sub>π</sub> and p<sub>π</sub>-p<sub>π</sub> conjugated properties. No such metallaazulene skeleton however has been reported to date. Here, we describe our development of an efficient [5 + 2] annulation reaction to rapid construction of a unique metal-containing [5-5-7] scaffold, termed metalla-dual-azulene (MDA), which includes a metallaazulene and a metal-free organic azulene intertwined by sharing the tropylium motif. The two azulene motifs in MDA exhibit distinct reactivities. The azulene motif readily undergoes nucleophilic addition, leading to N-, O- and S-substituted cycloheptanetrienyl species. Demetalation of the metallaazulene moiety occurs when it reacts with <sup>n</sup>Bu<sub>4</sub>NF, which enables highly selective recognition of fluoride anion and a noticeable color change. The practical [5 + 2] annulation methodology, facile functional-group modification, high and selective fluoride detection make this new π-conjugated polycyclic system very suitable for potential applications in photoelectric and sensing materials. Azulene ; Moiety ; Conjugated system ; Annulation ; BODIPY ; Fluoride ; Chemistry ; Combinatorial chemistry ; Photochemistry ; Nucleophile ; Stereochemistry ; Fluorescence ; Organic chemistry ; Catalysis ; Inorganic chemistry Synthesis and Properties of Aromatic Compounds ; Organoboron and organosilicon chemistry ; Luminescence and Fluorescent Materials
Authors: Satabdee Tanaya Sahoo | Aisa Mohanty | Raju Sharma | Prosenjit Daw
Source: Dalton Transactions (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

A switchable route for selective transformation of ethylene glycol to hydrogen and glycolic acid using a bifunctional ruthenium catalyst The developed bifunctional NNN-Ru complex features a high catalytic efficiency for the selective production of hydrogen and glycolic acid from ethylene glycol under mild reaction conditions, where a TON of 6395 was achieved. Tuning the reaction conditions afforded further dehydrogenation of the organic substrate with higher hydrogen production, and a higher TON of 25 225 was attained. The scale-up reaction yielded 1230 mL of pure hydrogen gas under the optimized reaction conditions. The role of the bifunctional catalyst was studied and mechanistic investigations were performed. Bifunctional ; Ethylene glycol ; Glycolic acid ; Ruthenium ; Catalysis ; Chemistry ; Bifunctional catalyst ; Hydrogen ; Ethylene ; Ton ; Combinatorial chemistry ; Organic chemistry ; Lactic acid Asymmetric Hydrogenation and Catalysis ; Catalysis for Biomass Conversion ; Catalysts for Methane Reforming
Authors: Mohamed S. Hodhod | Abdel‐Rhman Z. Gaafar | Bandar M. AlMunqedhi | Abdalla Elzein
Source: Open Chemistry (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

Green synthesis, characterization, and evaluation of antibacterial activities of cobalt nanoparticles produced by marine fungal species<i>Periconia prolifica</i> Abstract Bio-nanotechnology provided an ecofriendly synthesis route for various metal nanoparticles by utilizing different biological systems, especially microorganisms, which act as an alternative to the physical and chemical methods. Cobalt nanoparticles (CoNPs) were synthesized by Periconia prolifica (Anast.) from intertidal decayed wood samples from the mangrove tree Avicennia marina (Forsk.) of Tarout Island, located in the Arabian Gulf Sea of Saudi Arabia. CoNPs were characterized by X-ray diffraction, transmission electron microscopy, Fourier-transform infrared spectroscopy, and atomic force microscope. The extract of the culture of P. prolifica was used as a bio-reductant agent, during which the culturing process proved to have great potential to be applied on an industrial scale, as it was a time-saving, inexpensive, and adequate amount of biomass being produced at the end of the process. A preliminary antibacterial test against one Gram-positive resistant bacteria (i.e., Methicillin-resistant Staphylococcus aureus ) and other Gram-negative resistant bacteria was performed using a disk diffusion assay. The antibacterial results witnessed the key role that metal size plays in causing higher activity and also in causing severe damage to the bacterial cells by inactivating its membrane permeability, leading to bacterial cell death. Antibacterial activity ; Cobalt ; Bacteria ; Nanoparticle ; Fourier transform infrared spectroscopy ; Intertidal zone ; Avicennia marina ; Chemistry ; Transmission electron microscopy ; Agar diffusion test ; Microorganism ; Membrane permeability ; Nuclear chemistry ; Nanotechnology ; Mangrove ; Materials science ; Biology ; Membrane ; Organic chemistry ; Chemical engineering ; Ecology ; Biochemistry Nanoparticles: synthesis and applications ; Bone Tissue Engineering Materials ; Graphene and Nanomaterials Applications
Authors: Maria A. Schumacher | Raul Salinas | Brady A. Travis | Rajiv Ranjan Singh | Nicholas Lent
Source: Nature Communications (article, 2023-11-15)
Field: Materials Science — Materials Chemistry

M. mazei glutamine synthetase and glutamine synthetase-GlnK1 structures reveal enzyme regulation by oligomer modulation Glutamine synthetases (GS) play central roles in cellular nitrogen assimilation. Although GS active-site formation requires the oligomerization of just two GS subunits, all GS form large, multi-oligomeric machines. Here we describe a structural dissection of the archaeal Methanosarcina mazei (Mm) GS and its regulation. We show that Mm GS forms unstable dodecamers. Strikingly, we show this Mm GS oligomerization property is leveraged for a unique mode of regulation whereby labile Mm GS hexamers are stabilized by binding the nitrogen regulatory protein, GlnK1. Our GS-GlnK1 structure shows that GlnK1 functions as molecular glue to affix GS hexamers together, stabilizing formation of GS active-sites. These data, therefore, reveal the structural basis for a unique form of enzyme regulation by oligomer modulation. Glutamine synthetase ; Oligomer ; Biochemistry ; Enzyme ; Glutamine ; Chemistry ; Biophysics ; Biology ; Amino acid Enzyme Structure and Function ; Plant nutrient uptake and metabolism ; Amino Acid Enzymes and Metabolism
Authors: Tuhina Sultana | Manas Mahato | Najmin Tohora | Ankita Das | Pallab Datta | Sudhir Kumar Das
Source: ChemistrySelect (article, 2023-04-03)
Field: Chemistry — Spectroscopy

Phthalimide‐Based Off‐On‐Off Fluorosensor for Cascade Detection of Cyanide Ions and Picric Acid Abstract Novel methods that can be utilized to identify and detect harmful environmental pollutants still need to be proposed. This article describes the effective design and development of a turn‐on photoluminescence probe, T1 [(E)‐5‐((2‐hydroxybenzylidene) amino) isoindoline‐1, 3‐dione], which is selective and sensitive towards CN − ions having detection limit nM to μM range. When exposed to CN − ions, Probe T1 displays a strong fluorescence response under a 365 nm UV light irradiation with a noticeable low to high intense cyan color photoluminescence visible to the naked eye. For the practical utility of the present probe T1 , a paper strips‐based test kit experiment has been demonstrated as a portable and displayable photonic device for on‐site detection of CN − ions. Furthermore, the T1‐ CN − adduct has been applied for detecting explosive nitroaromatic compounds, especially PA, based on the photoluminescence quenching mechanism. Using CN − ions, and PA as chemically encoded inputs and corresponding optical output, a molecular logic gate has been constructed. Further, probe T1 has been employed as a bio‐analytical tool to map intercellular CN − ions in live cells. This study invokes a novel approach for designing and developing efficient and selective sensors employing well‐known fluorescent probes as signaling units with prior photophysical knowledge. Photoluminescence ; Detection limit ; Picric acid ; Naked eye ; Photochemistry ; Fluorescence ; Ion ; Phthalimide ; Cyanide ; Materials science ; Chemistry ; Optoelectronics ; Inorganic chemistry ; Optics ; Organic chemistry Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Sulfur Compounds in Biology
Authors: N. Sisakyan | Gayane Chilingaryan | Aram Manukyan | Alexander S. Mukasyan
Source: Nanomaterials (review, 2023-11-27)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Combustion Synthesis of Materials for Application in Supercapacitors: A Review A supercapacitor is an energy storage device that has the advantage of rapidly storing and releasing energy compared to traditional batteries. One powerful method for creating a wide range of materials is combustion synthesis, which relies on self-sustained chemical reactions. Specifically, solution combustion synthesis involves mixing reagents at the molecular level in an aqueous solution. This method allows for the fabrication of various nanostructured materials, such as binary and complex oxides, sulfides, and carbon-based nanocomposites, which are commonly used for creating electrodes in supercapacitors. The solution combustion synthesis offers flexibility in tuning the properties of the materials by adjusting the composition of the reactive solution, the type of fuel, and the combustion conditions. The process takes advantage of high temperatures, short processing times, and significant gas release to produce well crystalline nanostructured materials with a large specific surface area. This specific surface area is essential for enhancing the performance of electrodes in supercapacitors. Our review focuses on recent publications in this field, specifically examining the relationship between the microstructure of materials and their electrochemical properties. We discuss the findings and suggest potential improvements in the properties and stability of the fabricated composites based on the results. Supercapacitor ; Materials science ; Combustion ; Fabrication ; Nanotechnology ; Energy storage ; Nanomaterials ; Nanocomposite ; Process engineering ; Flexibility (engineering) ; Electrochemistry ; Electrode ; Chemistry ; Organic chemistry Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Advanced battery technologies research
Authors: Timothée Stoerkler | Gilles Ulrich | Adèle D. Laurent | Denis Jacquemin | Julien Massue
Source: The Journal of Organic Chemistry (article, 2023-06-27)
Field: Materials Science — Materials Chemistry

Interplay between Dual-State and Aggregation-Induced Emission with ESIPT Scaffolds Containing Triphenylamine Substituents: Experimental and Theoretical Studies We detail the synthesis of a series of fluorophores containing triphenylamine derivatives along with their photophysical, electrochemical, and electronic structure properties. These compounds include molecular structures derived from imino-phenol (anil) and hydroxybenzoxazole scaffolds originating from similar salicylaldehyde derivatives and display excited-state intramolecular proton transfer. We show that depending on the nature of the π-conjugated scaffold, different photophysical processes are observed: aggregation-induced emission or dual-state emission, with a modulation of the fluorescence color and redox properties. The photophysical properties are further rationalized with the help of ab initio calculations. Triphenylamine ; Intramolecular force ; Photochemistry ; Excited state ; Salicylaldehyde ; Chemistry ; Fluorescence ; Conjugated system ; Aggregation-induced emission ; Electrochemistry ; Ab initio ; Redox ; Stereochemistry ; Organic chemistry ; Physical chemistry ; Polymer Luminescence and Fluorescent Materials ; Photochemistry and Electron Transfer Studies ; Organic Light-Emitting Diodes Research
Authors: Deepali Sharma | Anurag Bahuguna | Saumya Rawat | Arun Kumar | Ajai K. Singh
Source: Applied Organometallic Chemistry (article, 2023-04-19)
Field: Chemistry — Organic Chemistry

Organosulphur and organoselenium ligands in designing metal‐based catalytic systems for C—H arylation of imidazole Structural units substituted with imidazole motif play significant roles in many functional and biologically active molecules. Such units are important for naturally occurring chemicals, agrochemicals, medicines, and materials. An effective procedure employed for derivatizing imidazole is the arylation of CH bond with a high degree of regioselectively. C‐4 carbon in imidazole is the least preferred site of the CH arylation reaction. However, the C‐2 and C‐4 carbon centres are highly susceptible sites for arylation of imidazole. In recent years, palladium catalyzed direct coupling of imidazole and its derivatives with haloarenes has been developed. The present article aims to cover recent developments pertaining to the catalysis of CH functionalization of imidazoles by sulphur and/or selenium‐ligated palladium (II) complexes. Substrate scope of such reactions has been summarized. Variations in catalytic potential due to ligand binding mode, chalcogen donor, and other factors/features of the ligand are critically analyzed. Chemistry ; Imidazole ; Catalysis ; Palladium ; Combinatorial chemistry ; Ligand (biochemistry) ; Chalcogen ; Molecule ; Coupling reaction ; Organic chemistry Catalytic C–H Functionalization Methods ; Sulfur-Based Synthesis Techniques ; Catalytic Cross-Coupling Reactions
Authors: Heryanto Heryanto | Siswanto Siswanto | Roni Rahmat | Abdelmoneim Sulieman | D.A. Bradley | Dahlang Tahir
Source: ACS Omega (article, 2023-05-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nickel Slag/Laterite Soil and Nickel Slag/Iron Sand Nanocomposites: Structural, Optical, and Electromagnetic Absorption Properties Efforts to produce microwave absorber materials that are inexpensive and environmentally friendly have become a means of greening the environment. The breakthrough can be focused on industrial waste and natural materials for functional purposes and how to enhance their performance. We successfully synthesized nickel slag/laterite soil (NS/LS) and nickel slag/iron sand (NS/IS) nanocomposites using a simple mechanical alloying technique, and the electromagnetic (EM) wave absorption capacities of the nanocomposites were measured using a vector network analyzer. The structural properties of the nanocomposites were analyzed by X-ray diffraction spectroscopy, where the results of the analysis showed that NS/IS has the largest crystallite size (15.69 nm) and the highest EM wave absorption performance. The optical properties of the nanocomposites were determined from their Fourier transform infrared spectra using the Kramers-Kronig relation. As determined through a quantitative analysis of the optical properties, the distance between the longitudinal and transversal optical phonon wavenumber positions (Δ(LO - TO) = 65 cm<sup>-1</sup>) is inversely proportional to the reflection loss. The surface morphologies of the nanocomposites were analyzed by scanning electron microscopy, and the particle diameters were observed by binary image and Gaussian distribution analyses. The nanocomposite surface exhibits a graded-like morphology, which indicates multiple reflections of the EM radiation, consequently reducing the EM interference. The best nanocomposite for an attenuated EM wave achieved a reflection loss of -39.14 dB at 5-8 GHz. A low penetration depth has implications for the electrical charge tuning of the storage and composite magnets. Finally, the EM absorption properties of NS/IS and NS/LS indicate a 2-mm-thick environmentally friendly nanocomposite for EM absorption. Materials science ; Nanocomposite ; Reflection loss ; Composite material ; Absorption (acoustics) ; Crystallite ; Nickel ; Composite number ; Metallurgy Electromagnetic wave absorption materials ; Magnetic and Electromagnetic Effects ; Advanced Energy Technologies and Civil Engineering Innovations
Authors: Daniil A. Novichkov | Alexander L. Trigub | Evgeny Gerber | Iurii M. Nevolin | Anna Yu. Romanchuk | Petr I. Matveev | Stepan N. Kalmykov
Source: Journal of Synchrotron Radiation (article, 2023-09-22)
Field: Chemistry — Inorganic Chemistry

Laboratory-based X-ray spectrometer for actinide science X-ray absorption and emission spectroscopies nowadays are advanced characterization methods for fundamental and applied actinide research. One of the advantages of these methods is to reveal slight changes in the structural and electronic properties of radionuclides. The experiments are generally carried out at synchrotrons. However, considerable progress has been made to construct laboratory-based X-ray spectrometers for X-ray absorption and emission spectroscopies. Laboratory spectrometers are reliable, effective and accessible alternatives to synchrotrons, especially for actinide research, which allow dispensing with high costs of the radioactive sample transport and synchrotron time. Moreover, data from laboratory spectrometers, obtained within a reasonable time, are comparable with synchrotron results. Thereby, laboratory spectrometers can complement synchrotrons or can be used for preliminary experiments to find perspective samples for synchrotron experiments with better resolution. Here, the construction and implementation of an X-ray spectrometer (LomonosovXAS) in Johann-geometry at a radiochemistry laboratory is reported. Examples are given of the application of LomonosovXAS to actinide systems relevant to the chemistry of f-elements, the physical chemistry of nuclear power engineering and the long-term disposal of spent nuclear fuel. Spectrometer ; Synchrotron ; Actinide ; Nuclear engineering ; Synchrotron radiation ; Plutonium ; Chemistry ; Spent nuclear fuel ; Americium ; Radiochemistry ; Nuclear physics ; Materials science ; Physics ; Optics ; Engineering Radioactive element chemistry and processing ; Nuclear Materials and Properties ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Abu T. Shahid | Mateus Hofmann | Mário Garrido | João R. Correia | Inês C. Rosa
Source: Materials (article, 2023-08-02)
Field: Materials Science — Polymers and Plastics

Freeze–Thaw Durability of Basalt Fibre Reinforced Bio-Based Unsaturated Polyester Composite This paper presents an experimental study of the wet freeze-thaw (FT) durability of a fibre-polymer composite produced by vacuum infusion using an innovative bio-based unsaturated polyester resin (UPR) and basalt fibres. As the benchmark, an equivalent composite produced with a conventional (oil-based) UPR was also tested. The composites were preconditioned in water immersion for 30 days at 20 °C followed by exposure to wet FT for up to 300 cycles; each FT cycle consisted of 3 h in dry freezing condition (-20 °C) and 8 h in thawing condition (23 °C) submerged in water. The composites' properties were assessed after preconditioning and after 100, 200, and 300 FT cycles, through mechanical (tensile, compressive, in-plane shear, interlaminar shear) and thermomechanical (dynamic mechanical analysis) tests. Gravimetric and scanning electron microscope analyses were also carried out. The results obtained show that the preconditioning stage, involving water immersion, caused most of the damage, with property reductions of 5% to 39% in the bio-composite, while in the oil-composite they ranged between 4% and 22%, being higher for matrix-dominated properties. On the other hand, FT alone had an insignificant effect on the degradation of material properties; after exposure to FT, property recovery was observed, specifically in matrix-dominated properties, such as interlaminar shear strength, which recovered by 12% in the bio-composite during exposure to FT. The overall performance of the bio-composite was inferior to the conventional one, especially during the preconditioning stage, and this was attributed to the hydrophilicity of some of the components of its bio-based resin. Materials science ; Composite material ; Composite number ; Durability ; Ultimate tensile strength ; Scanning electron microscope ; Compressive strength ; Polyester Natural Fiber Reinforced Composites ; Geotechnical Engineering and Soil Stabilization ; Innovations in Concrete and Construction Materials