jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Soumi Das | Poulami Pal | Tanusree Ganguly | Sujoy Baitalik
Source: Inorganic Chemistry (article, 2023-07-28)
Field: Chemistry — Organic Chemistry

Influences of Both N,N,N- and N,N,C-Coordination Modes of Tolyl-terpyridine on the Photophysical Properties of Cyclometalated Ru(II) Complexes: Combined Experimental and Theoretical Investigations on Acid/Base-Dependent Reversible Cyclometalation With the goal of developing a new strategy for the synthesis of luminescent Ru(II) complexes, we have prepared herein a new set of bis-tridentate complexes of the type [(py-bpy-Ph-X)Ru(tpy-PhCH<sub>3</sub>)]ClO<sub>4</sub> (X = -CH<sub>3</sub>, -CH<sub>2</sub>Br, and -CHO) incorporating both non-cyclometalated and cyclometalated coordination motifs of two isomeric forms of methylphenyl-terpyridine (tpy-PhCH<sub>3</sub>). Thorough characterization of the synthesized complexes is carried out using standard analytical tools and single crystal X-ray diffraction. Detailed investigations on their photophysical and electrochemical behaviors are carried out in MeCN. The presence of a carbanionic center in the cyclometalating unit increases the absorption spectral window of the complexes into a longer-wavelength region. The complexes also exhibit room-temperature luminescence in the NIR domain with enhanced excited-state lifetimes (up to 20.1 ns) compared to their non-cyclometalated counterpart, [Ru(tpy-PhCH<sub>3</sub>)<sub>2</sub>]<sup>2+</sup>. In the presence of acid, the non-coordinated nitrogen atom in the secondary coordination sphere of the complexes allows fine-tuning of the absorption and emission spectral properties. Excess acid induces de-coordination of the Ru-C bond, which is signaled by a remarkable alteration of their spectral profiles. Cleavage of the Ru-C bond is also possible upon treating the acidified solution of the complexes with visible light. Restoration of the Ru-C bond is again feasible upon treating the solution with base at an elevated temperature (∼70 °C). In essence, "on-off" and "off-on" switching of emission is facilitated upon alternating treatment of the Ru(II) complexes with acid, base, and temperature. DFT and TD-DFT calculations are also performed for assignments of the spectral bands as well as to understand structural changes associated with the switching behaviors of the complexes. Chemistry ; Terpyridine ; Luminescence ; Coordination sphere ; Excited state ; Crystallography ; Photochemistry ; Absorption spectroscopy ; Crystal structure ; Stereochemistry ; Metal ; Organic chemistry Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Catalytic Cross-Coupling Reactions
Authors: Marwan Laqdiem | Julio García‐Fayos | Laura Almar | Alfonso J. Carrillo | Álvaro Represa | J.M. López Nieto | Sonia Escolástico | David Catalán‐Martínez | José M. Serra
Source: Journal of Energy Chemistry (article, 2023-12-29)
Field: Materials Science — Materials Chemistry

Electrifying Ba0.5Sr0.5Co0.8Fe0.2O3− for focalized heating in oxygen transport membranes Industry decarbonization requires the development of highly efficient and flexible technologies relying on renewable energy resources, especially biomass and solar/wind electricity. In the case of pure oxygen production, oxygen transport membranes (OTMs) appear as an alternative technology for the cryogenic distillation of air, the industrially-established process of producing oxygen. Moreover, OTMs could provide oxygen from different sources (air, water, CO2, etc.), and they are more flexible in adapting to current processes, producing oxygen at 700–1000 °C. Furthermore, OTMs can be integrated into catalytic membrane reactors, providing new pathways for different processes. The first part of this study was focused on electrification on a traditional OTM material (Ba0.5Sr0.5Co0.8Fe0.2O3−δ), imposing different electric currents/voltages along a capillary membrane. Thanks to the emerging Joule effect, the membrane-surface temperature and the associated O2 permeation flux could be adjusted. Here, the OTM is electrically and locally heated and reaches 900 °C on the surface, whereas the surrounding of the membrane was maintained at 650 °C. The O2 permeation flux reached for the electrified membranes was ∼3.7 NmL min−1 cm−2, corresponding to the flux obtained with an OTM non-electrified at 900 °C. The influence of depositing a porous Ce0.8Tb0.2O2−δ catalytic/protective layer on the outer membrane surface revealed that lower surface temperatures (830 °C) were detected at the same imposed electric power. Finally, the electrification concept was demonstrated in a catalytic membrane reactor (CMR) where the oxidative dehydrogenation of ethane (ODHE) was carried out. ODHE reaction is very sensitive to temperature, and here, we demonstrate an improvement of the ethylene yield by reaching moderate temperatures in the reaction chamber while the O2 injection into the reaction can be easily fine-tuned. Membrane ; Oxygen ; Permeation ; Chemical engineering ; Chemistry ; Oxygen transport ; Materials science ; Organic chemistry Advancements in Solid Oxide Fuel Cells ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Diana E. Hammerstone | Tomas F. Babuska | Santiago Lazarte | Brandon A. Krick | Lesley W. Chow
Source: Biomaterials Advances (article, 2023-06-05)
Field: Materials Science — Biomaterials

Characterizing properties of scaffolds 3D printed with peptide-polymer conjugates Conjugate ; Protein filament ; Fused filament fabrication ; Materials science ; Scaffold ; Peptide ; Polymer ; Ultimate tensile strength ; Chemical engineering ; Chemistry ; Composite material ; Biomedical engineering ; Biochemistry Supramolecular Self-Assembly in Materials ; Silk-based biomaterials and applications ; Additive Manufacturing and 3D Printing Technologies
Authors: Guoqi Zhang | Haisu Zeng | Nora Zadori | Camila Marino | Shengping Zheng | Michelle C. Neary
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

Homoleptic octahedral Co<sup>II</sup> complexes as precatalysts for regioselective hydroboration of alkenes with high turnover frequencies Homoleptic complexes adopting octahedral coordination modes are usually less active in catalysis due to the saturated coordination around metal centers that prevents substrate activation in a catalytic event. In this work, we demonstrated that a homoleptic octahedral cobalt complex (1) of 4'-pyridyl-2,2';6',2''-terpyridine that experienced monoprotonation at the non-coordinating pyridyl moiety upon crystallization could serve as a highly efficient precatalyst for the hydroboration of styrene derivatives with Markovnikov selectivity. The solid-state structure of this precatalyst along with relevant homoleptic Co<sup>II</sup> and Fe<sup>II</sup> complexes has been characterized by X-ray crystallography. In the solid state, 1 features one-dimensional hydrogen-bonded chains that are further stacked by interchain π⋯π interactions. The newly synthesized complexes (1-3) along with several known analogues (4-6) were examined as precatalysts for the hydroboration of alkenes. The best-performing system, 1/KO<sup><i>t</i></sup>Bu was found to promote Markovnikov hydroboration of substituted styrenes with high turnover frequencies (TOFs) up to ∼47 000 h<sup>-1</sup>, comparable to the most efficient polymeric catalyst [Co(pytpy)Cl<sub>2</sub>]<sub><i>n</i></sub> reported to date. Although some limitations in substrate scope as well as functional group tolerance exist, the catalyst shows good promise for several relevant hydrofunctionaliation reactions. Homoleptic ; Hydroboration ; Chemistry ; Catalysis ; Moiety ; Octahedron ; Regioselectivity ; Markovnikov's rule ; Stereochemistry ; Combinatorial chemistry ; Crystal structure ; Metal ; Organic chemistry Organoboron and organosilicon chemistry ; Metal-Organic Frameworks: Synthesis and Applications ; Boron Compounds in Chemistry
Authors: Muhammad Ikram | Misbah Naz | Ali Haider | Iram Shahzadi | Hafiz Umar Mehboob | Muhammad Ahsaan Bari | Anwar Ul‐Hamid | Mohammed M. Algaradah | Murefah mana Al‐Anazy
Source: Nanoscale Advances (article, 2023-11-15)
Field: Materials Science — Materials Chemistry

Carbon sphere doped CdS quantum dots served as a dye degrader and their bactericidal behavior analysed with <i>in silico</i> molecular docking analysis We have employed a co-precipitation method to synthesize different concentrations of carbon spheres (CSs) doped with cadmium sulfide (CdS) quantum dots (QDs) for catalytic reduction and antibacterial applications. Various morphological and structural characterization techniques were used to comprehensively analyze the CS effect on CdS QDs. The catalytic reduction efficiency of CS-doped CdS QDs was evaluated using rhodamine B dye. The antibacterial efficacy was also assessed against the pathogenic microorganism <i>Escherichia coli</i> (<i>E. coli</i>), and substantial destruction in the inhibitory zone was measured. Finally, the synthesized CS-doped CdS QDs demonstrated favorable results for catalytic reduction and antibacterial applications. Computational studies verified the suppressive impact of these formed QDs on DNA gyrase and β-lactamase of <i>E. coli.</i> Antibacterial activity ; Cadmium sulfide ; Quantum dot ; Doping ; Catalysis ; Rhodamine B ; Escherichia coli ; Chemistry ; Nanoparticle ; Sulfide ; Rhodamine ; Nanotechnology ; Materials science ; Nuclear chemistry ; Inorganic chemistry ; Bacteria ; Photocatalysis ; Organic chemistry ; Optoelectronics ; Biochemistry Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Advanced biosensing and bioanalysis techniques
Authors: Michael Arkas | Κωνσταντίνος Γιαννακόπουλος | Evangelos P. Favvas | Sergios K. Papageorgiou | George V. Theodorakopoulos | Artemis Giannoulatou | M. Vardavoulias | Dimitrios A. Giannakoudakis | Konstantinos S. Triantafyllidis | Efthalia Georgiou | Ioannis Pashalidis
Source: Preprints.org (preprint, 2023-04-29)
Field: Chemistry — Inorganic Chemistry

Comparative Study of the U(VI) Adsorption by Hybrid Silica-Hyperbranched Poly(ethylene imine) Nanoparticles and Xerogels Two different silica conformations (Xerogels and Nanoparticles) both formed by the mediation of dendritic poly (ethylene imine) were tested at low pHs on the problematic uranyl cation sorption. The effect of crucial factors i.e., temperature, electrostatic forces, adsorbent composition, accessibility of the pollutant to the dendritic cavities and MW of the organic matrix was investigated to conclude the optimum formulation for water purification under these conditions. This was attained with the aid of UV-Visible and FTIR spectroscopy, dynamic light scattering (DLS), ζ-potential; Brunauer–Emmett–Teller (BET) porosimetry, Thermo Gravimetric Analysis (TG) and Scanning Electron Microscopy (SEM) Results highlighted that both adsorbents have extraordinary sorp-tion capacity. Xerogels are cost-effective since they approximate the performance of na-noparticles with much lesser organic content. Furthermore, they are more practicable materials since they may penetrate the pores of a metal or ceramic solid substrate in the form of a precursor, gel-forming solution. Chemical engineering ; Adsorption ; Materials science ; Dynamic light scattering ; Porosimetry ; Sorption ; Nanoparticle ; Fourier transform infrared spectroscopy ; Chemistry ; Porosity ; Organic chemistry ; Nanotechnology ; Porous medium Radioactive element chemistry and processing ; Analytical chemistry methods development ; Covalent Organic Framework Applications
Authors: Benjamin Le Droumaguet | Daniel Grande
Source: ACS Applied Materials & Interfaces (review, 2023-10-31)
Field: Materials Science — Materials Chemistry

Diblock and Triblock Copolymers as Nanostructured Precursors to Functional Nanoporous Materials: From Design to Application Block copolymers have gained tremendous interest from the scientific community in the last two decades. These macromolecular architectures indeed constitute ideal nanostructured precursors for the generation of nanoporous materials meant for various high added value applications. The parallel emergence of controlled polymerization techniques has notably enabled to finely control their molecular features to confer them with unique structural and physicochemical properties, such as low dispersity values (<i>Đ</i>), well-defined volume fractions, and controlled functionality. The nanostructuration and ordering of diblock or triblock copolymers, which can be achieved through various experimental techniques, including channel die processing, solvent vapor or thermal annealing, nonsolvent-induced phase separation or concomitant self-assembly, and nonsolvent-induced phase separation, allows for the preparation of orientated microphase-separated copolymers whose morphology is dictated by three main factors, i.e., Flory-Huggins interaction parameter between constitutive blocks, volume fraction of the blocks, and polymerization degree. This review article provides an overview of the actual state of the art regarding the preparation of functional nanoporous materials from either diblock or triblock copolymers. It will also highlight the major applications of such peculiar materials. Copolymer ; Materials science ; Nanoporous ; Dispersity ; Polymerization ; Nanotechnology ; Volume fraction ; Chemical engineering ; Polymer science ; Polymer chemistry ; Polymer ; Composite material Block Copolymer Self-Assembly ; Metal-Organic Frameworks: Synthesis and Applications ; Advanced Polymer Synthesis and Characterization
Authors: Mashael M. Alharbi | Raghad Z Aljohani | Raghad S. Alzahrani | Yara Alsufyani | Nuha Alsumani
Source: Computational Chemistry (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Functionality of Covalent Organic Framework (COF) in Gas Storage Application: First Principal Study Industrial growth in recent years led to air pollution and an increase in concentration of hazardous gases such as O3 and NO. Developing new materials is important to detect and reduce air pollutants. While catalytic decomposition and zeolites are traditional ways used to reduce the amount of these gases. We need to develop and explore new promising materials. Covalent organic framework (COF) has become an attractive platform for researcher due to its extended robust covalent bonds, porosity, and crystallinity. In this study, first principal calculations were performed for gases adsorption using COFs containing nitrogen and π-bonds. Different building blocks (BBs) and linkers (LINKs/LINK1 & LINK2) were investigated by means of density functional theory (DFT) calculations with B3LYP and 3-21G basis sets to calculate the binding energies of gases @COF systems. Electrostatic potential maps (ESPM), Mulliken charges and non-covalent interaction (NCI) are used to understand the type of interactions between gas and COFs fragments. O3 was found to bind strongly with COF system in comparison with NO which could make COF a useful selective material for mixed gases environment for sensing and removal application. Covalent organic framework ; Covalent bond ; Adsorption ; Crystallinity ; Decomposition ; Materials science ; Porosity ; Chemistry ; Density functional theory ; Chemical engineering ; Computational chemistry ; Organic chemistry ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Giovanni Pierri | Rosaria Schettini
Source: Journal of Peptide Science (review, 2023-09-19)
Field: Materials Science — Materials Chemistry

Advances in MRI: Peptide and peptidomimetic‐based contrast agents Magnetic resonance imaging (MRI) is a common medical imaging technique that provides three-dimensional body images. MRI contrast agents improve image contrast by raising the rate of water proton relaxation in specific tissues. Peptides and peptidomimetics act as scaffolds for MRI imaging agents because of their increased size and offer the possibility to engine a higher hydration value within the design. The design of a new Gd-based contrast agent must take into account high stability constants to avoid free Gd(III), with the subsequent nephrotoxicity, and high relaxivity values. This review analyzes various synthetic approaches, reports studies of relaxometric parameters, and focuses on the description and application of Gd(III)-chelates based on peptide and peptidomimetic scaffolds. In addition, the X-ray molecular structures of three DOTA complexes will be reported to emphasize the necessity of using the X-ray diffraction analysis to identify the coordination sphere of the metals and the mechanism of action of the compounds. Peptidomimetic ; Chemistry ; Gadolinium ; Peptide ; Chelation ; Magnetic resonance imaging ; Nuclear magnetic resonance ; Contrast (vision) ; DOTA ; MRI contrast agent ; Combinatorial chemistry ; Radiology ; Computer science ; Medicine ; Physics ; Organic chemistry ; Biochemistry ; Artificial intelligence Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes
Authors: Nuru-Deen Jaji | Muhammad Bisyrul Hafi Othman | Hooi Ling Lee | M. Hazwan Hussin | Hazizan Md Akil | Zulkifli Merican Aljunid Merican | Mohd Firdaus Omar
Source: REVIEWS ON ADVANCED MATERIALS SCIENCE (review, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Polyimide–nickel nanocomposites fabrication, properties, and applications: A review Abstract Taking inspiration from many published review articles in respect of polyimide–nickel nanocomposites (PINiNCs), this article is written to highlight the significant effect of reinforcing and/or blending nickel nanoparticles (NiNPs) with the different constituents of polyimide monomers to increase various properties (mechanical, thermal, and stability) without sacrificing any of its positive properties. The design and fabrication methodologies of PINiNCs have been critically reported. The recent characterization probing techniques and applications, revealing their advantages and disadvantages are examined in depth. Their diverse applications in multidisciplinary as well as high technological fields and their corresponding properties are extensively documented and summarized in tables. The type of NiNPs and the detailed fabrication techniques of PINiNCs together with their advantages and disadvantages were documented. The combination between this reported fabrication technique and enhanced properties also inspires and broadens the reader’s view to understand the basic principle of structure properties relationship of PINiNCs. This review also screens the properties and current application of PINiNCs in the field of lithography technology, biomedical, electrode technology, membrane, dielectric materials, and light emitting diode technology. The main findings are focused on the strategies to fabricate novel PINiNCs. Various modern cutting-edge characterization technologies for PINiNCs have been emphasized. The industrial applications of PINiNCs have been thoroughly reviewed to develop a complete reference material on PINiNCs. Fabrication ; Polyimide ; Materials science ; Nanocomposite ; Nanotechnology ; Characterization (materials science) ; Lithography ; Optoelectronics Synthesis and properties of polymers ; Dielectric materials and actuators ; Tribology and Wear Analysis
Authors: Daniel T. W. Toolan | Michael P. Weir | Rachel C. Kilbride | John E. Anthony | Neil C. Greenham | Richard H. Friend | Akshay Rao | Oleksandr O. Mykhaylyk | Richard Jones | Anthony J. Ryan
Source: Langmuir (article, 2023-03-20)
Field: Materials Science — Materials Chemistry

Mixed Small-Molecule Matrices Improve Nanoparticle Dispersibility in Organic Semiconductor-Nanoparticle Films Controlling the dispersibility of nanocrystalline inorganic quantum dots (QDs) within organic semiconductor (OSC):QD nanocomposite films is critical for a wide range of optoelectronic devices. This work demonstrates how small changes to the OSC host molecule can have a dramatic detrimental effect on QD dispersibility within the host organic semiconductor matrix as quantified by grazing incidence X-ray scattering. It is commonplace to modify QD surface chemistry to enhance QD dispersibility within an OSC host. Here, an alternative route toward optimizing QD dispersibilities is demonstrated, which dramatically improves QD dispersibilities through blending two different OSCs to form a fully mixed OSC matrix phase. Quantum dot ; Nanoparticle ; Materials science ; Nanocrystalline material ; Semiconductor ; Nanotechnology ; Nanocomposite ; Organic semiconductor ; Molecule ; Nanocrystal ; Matrix (chemical analysis) ; Phase (matter) ; Optoelectronics ; Chemistry ; Organic chemistry ; Composite material Quantum Dots Synthesis And Properties ; Perovskite Materials and Applications ; ZnO doping and properties
Authors: Nikita Mishra | Alisa S. Quon | Anna Nguyen | Edgar K. Papazyan | Yajiao Hao | Yangyang Liu
Source: ACS Applied Bio Materials (review, 2023-08-10)
Field: Chemistry — Inorganic Chemistry

Constructing Physiological Defense Systems against Infectious Disease with Metal–Organic Frameworks: A Review The swift and deadly spread of infectious diseases, alongside the rapid advancement of scientific technology in the past several centuries, has led to the invention of various methods for protecting people from infection. In recent years, a class of crystalline porous materials, metal-organic frameworks (MOFs), has shown great potential in constructing defense systems against infectious diseases. This review addresses current approaches to combating infectious diseases through the utilization of MOFs in vaccine development, antiviral and antibacterial treatment, and personal protective equipment (PPE). Along with an updated account of MOFs used for designing defense systems against infectious diseases, directions are also suggested for expanding avenues of current MOF research to develop more effective approaches and tools to prevent the widespread nature of infectious diseases. Infectious disease (medical specialty) ; Risk analysis (engineering) ; Metal-organic framework ; Nanotechnology ; Disease ; Intensive care medicine ; Medicine ; Business ; Chemistry ; Materials science ; Pathology Metal-Organic Frameworks: Synthesis and Applications ; Nanoplatforms for cancer theranostics ; MXene and MAX Phase Materials
Authors: Diego López‐Alcalá | Alberto M. Ruiz | José J. Baldoví
Source: Nanomaterials (article, 2023-03-25)
Field: Chemistry — Inorganic Chemistry

Exploring Spin-Phonon Coupling in Magnetic 2D Metal-Organic Frameworks Layered magnetic metal-organic frameworks (MOFs) are an emerging class of materials that can combine the advantages of both MOFs and 2D magnetic crystals. The recent discovery of large coercivity and long-range magnetic ordering up to 515 K in a layered MOF of general formula MCl<sub>2</sub>(pyz)<sub>2</sub> (M = transition metal, pyz = pyrazine) offers an exciting versatile platform to achieve high-T<sub>C</sub> magnetism at the 2D limit. In this work, we investigate the exfoliation feasibility down to the monolayer of VCl<sub>2</sub>(pyz)<sub>2</sub> and CrCl<sub>2</sub>(pyz)<sub>2</sub> by means of first-principles calculations. We explore their structural, electronic, magnetic and vibrational properties, as well as the effect of halide substitution. Then, we provide a full analysis of the spin-phonon coupling (SPC) in both 2D derivatives. Our calculations reveal a low SPC and thermal evolution of the magnetic exchange interactions and single-ion anisotropy mainly governed by low-frequency phonon modes. Finally, we provide chemical insights to improve the performance of these magnetic 2D MOFs based on the effective manipulation of the phonon modes that can present a major impact on their magnetic properties. Magnetism ; Condensed matter physics ; Materials science ; Phonon ; Monolayer ; Ferromagnetism ; Transition metal ; Coupling (piping) ; Spin (aerodynamics) ; Magnetic anisotropy ; Pyrazine ; Antiferromagnetism ; Chemical physics ; Nanotechnology ; Chemistry ; Magnetic field ; Physics ; Magnetization Metal-Organic Frameworks: Synthesis and Applications ; Graphene research and applications ; Thermal properties of materials