jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhibin Hu | Zengrui Cheng | Ning Jiao
Source: Chinese Journal of Chemistry (article, 2023-12-26)
Field: Chemistry — Organic Chemistry

Organic Synthesis through Radical Innovation: Frustrated Radical Pairs<sup>†</sup> Abstract Frustrated Lewis Pairs (FLPs) represent a unique class of interactions in Lewis acid‐base chemistry, driven by spatial hindrance or incongruent orbital energy levels that hinder the formation of effective coordination bonds. FLPs have received significant attention for their application in activating small molecules and facilitating organic synthesis reactions. Recent developments have led to the emergence of Frustrated Radical Pairs (FRPs) as an extension of the radical family. FRPs are formed from FLPs through Single Electron Transfer (SET) and exhibit the ability to activate a variety of chemical bonds. While research on FLPs is well‐established, investigations into FRPs in organic reactions remain limited. This review highlights the current state of FRPs in organic synthesis, delves into mechanistic insights, explores their potential, and underscores the challenges in this emerging field. Chemistry ; Nanotechnology Organoboron and organosilicon chemistry ; Catalytic Cross-Coupling Reactions ; Radical Photochemical Reactions
Authors: Zohreh Mortezaei | Mojgan Zendehdel
Source: Colloid & Nanoscience Journal (article, 2023-05-01)
Field: Chemistry — Organic Chemistry

Synthesis and Characterization of NaP zeolite@Fe3O4 /Am-Py as a Micro-Meso Structure In this study, Fe3O4 nanoparticles and magnetic nanocomposite of NaP zeolite@Fe3O4 with different ratio were prepared, then in the second step functionalized with 2-aminopyridine as a basic group. All samples were characterized by Fourier transfer infrared (FT-IR), X-ray diffraction (XRD), Scanning electron microscope (SEM), Energy dispersive X-Ray analysis (EDX), Transmission electron microscopy (TEM), Burner Emmet Taller (BET), Vibrating sample magnetometer (VSM) and thermal analysis. The SEM graphs showed that much of Fe3O4 was successfully coated by the NaP zeolite layer. Also, the results show that the magnetism of the products is stable with added zeolite. The BET and TEM confirmed the presence of mesoporous phase in the surface of NaP zeolite@Fe3O4 and preparation a micro-meso structure. Zeolite ; Scanning electron microscope ; Fourier transform infrared spectroscopy ; Materials science ; Transmission electron microscopy ; Mesoporous material ; BET theory ; Chemical engineering ; Analytical Chemistry (journal) ; Nuclear chemistry ; Chemistry ; Nanotechnology ; Adsorption ; Chromatography ; Catalysis ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions ; Inorganic and Organometallic Chemistry ; Zeolite Catalysis and Synthesis
Authors: F. O. Oshomogho | A. A. Ujile | Kenneth Kekpugile Dagde | E. O. Ehirim
Source: Journal of applied science and environmental management (article, 2023-09-03)
Field: Chemistry — Inorganic Chemistry

Statistical Optimization of Faujasite Zeolite Synthesis from Bauxite Alumina and Rice Husk Silica Faujasite, a molecular sieve zeolite Y aluminosilicate mineral, has excellent catalytic strength and is employed in various industries. The study therefore, seek to synthesize a faujasite zeolite with a hydrothermal treatment of local clay alumina and rice husk silica using central composite design (CCD) of experiment in response surface methodology (RSM) in a 1000ml 2-neck flat bottom flask on a constant temperature magnetic stirrer at 120oC for 6 hours. SiO2, Al2O3, and NaOH were coded at three levels at various masses and Si/Al mole ratios. A significant model with an F-value of 142.27 and a Predicted R2 of 0.9558 was developed using statistically optimized hydrothermal synthesis. 3.07g NaOH, 10.50g SiO2, and 2.61g Al2O3 were needed to synthesize FAU zeolite with Si/Al mole ratio &gt; 2. At 1095.8cm-1 in IR spectrum, silicone (Si – O – Si) was the most abundant functional group in the zeolite. EDS and XRD revealed a faujasite zeolite-Y with 85.60wt% Si and 17.50wt% Al. Octahedral modified zeolite Y crystals were seen in SEM topography. At low relative pressures (P/P0 &lt; 0.056), BET showed significant N2 absorption, indicating micropores. The zeolite's BET study indicated a specific surface area of 1750.0m2/g and a pore diameter of 1.847nm. Transesterification of high-free fatty acid triglycerides can be catalyzed by microporous faujasite zeolite. Faujasite ; Zeolite ; Microporous material ; Husk ; Aluminosilicate ; Sodalite ; Materials science ; Bauxite ; Hydrothermal circulation ; BET theory ; Molecular sieve ; Chemical engineering ; Nuclear chemistry ; Inorganic chemistry ; Chemistry ; Catalysis ; Metallurgy ; Organic chemistry ; Composite material Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis
Authors: Nils J. H. Averesch | Vince Vince | Frauke Kracke | Marika Ziesack | Shannon N. Nangle | Robert M. Waymouth | Craig S. Criddle
Source: Research Square (preprint, 2023-04-27)
Field: Materials Science — Biomaterials

Towards high-performance polyesters from carbon dioxide: novel polyhydroxyarylates from engineered Cupriavidus necator Cupriavidus necator ; Polyester ; Carbon dioxide ; Biochemical engineering ; Chemistry ; Polyhydroxyalkanoates ; Engineering ; Organic chemistry ; Bacteria ; Biology biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Catalysis for Biomass Conversion
Authors: Dmitry A. Zimin | Ihor Cherniukh | Simon C. Böhme | Gabriele Rainò | Maksym V. Kovalenko | Hans Jakob Wörner
Source: arXiv (Cornell University) (preprint, 2023-12-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Electric-field-resolved detection of localized surface plasmons at petahertz-scale frequencies We present a novel electric-field-resolved approach for probing ultrafast dynamics of localized surface plasmons in metallic nanoparticles. The electric field of the broadband carrier-envelope-phase stable few-cycle light pulse employed in the experiment provides access to time-domain signatures of plasmonic dynamics that are imprinted on the pulse waveform. The simultaneous access to absolute spectral amplitudes and phases of the interacting light allows us obtaining a complex spectral response associated with localized surface plasmons. We benchmark our findings against the absorbance spectrum obtained with a spectrometer as well as the extinction cross-section modeled by a classical Mie scattering theory. Electric field ; Plasmon ; Surface plasmon ; Ultrashort pulse ; Amplitude ; Optics ; Physics ; Scattering ; Plasmonic nanoparticles ; Spectrometer ; Materials science Gold and Silver Nanoparticles Synthesis and Applications ; Spectroscopy and Quantum Chemical Studies ; Plasmonic and Surface Plasmon Research
Authors: Frederic Krätschmer | Xiaofei Sun | David N. Frick | Christina Zovko | Wim Klopper | Peter W. Roesky
Source: Inorganic Chemistry Frontiers (article, 2023-12-22)
Field: Chemistry — Organic Chemistry

Cooperativity in luminescent heterobimetallic diphosphine-β-diketiminate complexes A PNNP ligand was used for the synthesis of luminescent bimetallic complexes, featuring the combination of group 11 and 12 metals. The cooperativity of the metal ions in close spatial proximity led to drastic changes in the photophysical properties. Bimetallic strip ; Cooperativity ; Luminescence ; Chemistry ; Ligand (biochemistry) ; Ion ; Metal ions in aqueous solution ; Metal ; Materials science ; Receptor ; Organic chemistry ; Biochemistry ; Optoelectronics Organometallic Complex Synthesis and Catalysis ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Marco Bottin | Graziano Di Carmine | Olga Bortolini | Carmela De Risi | Monica Bertoldo | Tommaso R. I. Cataldi | Cosima Damiana Calvano | Alessandro Massi | Daniele Ragno
Source: Chemistry - A European Journal (article, 2023-05-30)
Field: Chemistry — Organic Chemistry

Oxidative NHC Catalysis: An Unconventional Tool for Macrocyclic Oligoesters Synthesis The application of N-heterocyclic carbene (NHC) catalysis under highly diluted oxidative condition to the polycondensation of dialdehydes and diols is herein presented as an alternative, atom-economical synthetic route to macrocyclic oligoesters (MCOs). The disclosed protocol paves the way to the straightforward access to MCOs, starting from commercial dialdehydes, avoiding the use of toxic diacyl chlorides, commonly employed in traditional MCOs synthetic processes. The method is totally metal-free, takes place in the green Me-THF solvent and requires the use of a fully recyclable quinone oxidant. The protocol versatility is confirmed by the employment of fossil-based and bio-based monomers such as 2,5-diformylfuran (DFF), 2,5-bis(hydroxymethyl)furan (BHMF), and isomannide, synthesizing a series of novel and known synthetically relevant macrocyclic oligoesters, fully characterized by NMR and MALDI-TOF MS analysis, with product yields (51-86 %) comparable to those obtained by traditional synthetic routes. Finally, to emphasize the synthetic relevance of the target macrocycles, an entropically-driven ring opening polymerization (ED-ROP) key study has been performed, optimizing the organocatalyzed synthesis of poly(2,5-furan-dimethylene 2,5 furandicarboxylate) (PBHMF) with number-average molecular weight up to 8200 g mol<sup>-1</sup> and 66 % isolated yield. Furan ; Chemistry ; Monomer ; Combinatorial chemistry ; Catalysis ; Polymerization ; Yield (engineering) ; Condensation polymer ; Organic chemistry ; Materials science N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Synthetic Organic Chemistry Methods ; Catalytic Cross-Coupling Reactions
Authors: Vivek Yadav
Source: arXiv (Cornell University) (preprint, 2023-08-13)
Field: Materials Science — Materials Chemistry

BN Doping in the Realm of Two-Dimensional Fullerene Network for Unparalleled Structural, Electronic, Optical, and HER Advancements: A Cutting-Edge DFT Investigation The doping of lighter non-metals like boron and nitrogen into graphene represents a promising advancement in the field of nano-electronic devices, particularly in the development of field-effect transistors (FETs). These doped two-dimensional (2D) materials offer improved stability and enhanced adsorption characteristics compared to pure graphene. Notably, It displays semiconducting behavior, resulting in higher conductivity and carrier mobility. In this study, we investigate the structural, electronic, optical, and conductivity/carrier transport properties of 2D polymer sheets made of fullerene, both with and without boron and nitrogen doping. We employ density functional theory (DFT) with PBE and HSE functionals, considering the inclusion of van der Waals (vdW) interactions. The research findings indicate that the 2D sheets of C60, C58B1N1, and C54B3N3 exhibit band gaps of approximately 0.97 eV (1.5 eV), 1.08 eV (1.9 eV), and 1.05 eV (1.6 eV), respectively, as obtained from PBE (HSE) calculations. Moreover, according to the deformation potential theory, both doped sheets exhibit ultra-high conductivity at elevated temperature). These results are highly promising and underscore the significance of a single pair of BN dopants in fullerene (C58B1N1) monolayers for the advancement of next-generation 2D nanoelectronic and photonics applications. Materials science ; Density functional theory ; Graphene ; Doping ; Dopant ; Nanotechnology ; van der Waals force ; Conductivity ; Fullerene ; Optical conductivity ; Chemical physics ; Electronic structure ; Optoelectronics ; Condensed matter physics ; Computational chemistry ; Physical chemistry ; Molecule ; Chemistry Graphene research and applications ; Boron and Carbon Nanomaterials Research ; Fullerene Chemistry and Applications
Authors: Patrik Török | Dóra Lakk-Bogáth | József Kaizer
Source: Molecules (article, 2023-03-23)
Field: Chemistry — Inorganic Chemistry

Effect of Redox Potential on Diiron-Mediated Disproportionation of Hydrogen Peroxide Heme and nonheme dimanganese catalases are widely distributed in living organisms to participate in antioxidant defenses that protect biological systems from oxidative stress. The key step in these processes is the disproportionation of H<sub>2</sub>O<sub>2</sub> to O<sub>2</sub> and water, which can be interpreted via two different mechanisms, namely via the formation of high-valent oxoiron(IV) and peroxodimanganese(III) or diiron(III) intermediates. In order to better understand the mechanism of this important process, we have chosen such synthetic model compounds that can be used to map the nature of the catalytically active species and the factors influencing their activities. Our previously reported <i>μ</i>-1,2-peroxo-diiron(III)-containing biomimics are good candidates, as both proposed reactive intermediates (Fe<sup>IV</sup>O and Fe<sup>III</sup><sub>2</sub>(<i>μ</i>-O<sub>2</sub>)) can be derived from them. Based on this, we have investigated and compared five heterobidentate-ligand-containing model systems including the previously reported and fully characterized [Fe<sup>II</sup>(L<sup>1-4</sup>)<sub>3</sub>]<sup>2+</sup> (L<sup>1</sup> = 2-(2'-pyridyl)-1<i>H</i>-benzimidazole, L<sup>2</sup> = 2-(2'-pyridyl)-<i>N</i>-methyl-benzimidazole, L<sup>3</sup> = 2-(4-thiazolyl)-1<i>H</i>-benzimidazole and L<sup>4</sup> = 2-(4'-methyl-2'-pyridyl)-1<i>H</i>-benzimidazole) and the novel [Fe<sup>II</sup>(L<sup>5</sup>)<sub>3</sub>]<sup>2+</sup> (L<sup>5</sup> = 2-(1<i>H</i>-1,2,4-triazol-3-yl)-pyridine) precursor complexes with their spectroscopically characterized <i>μ</i>-1,2-peroxo-diiron(III) intermediates. Based on the reaction kinetic measurements and previous computational studies, it can be said that the disproportionation reaction of H<sub>2</sub>O<sub>2</sub> can be interpreted through the formation of an electrophilic oxoiron(IV) intermediate that can be derived from the homolysis of the O-O bond of the forming <i>μ</i>-1,2-peroxo-diiron(III) complexes. We also found that the disproportionation rate of the H<sub>2</sub>O<sub>2</sub> shows a linear correlation with the Fe<sup>III/</sup>Fe<sup>II</sup> redox potential (in the range of 804 mV-1039 mV vs. SCE) of the catalysts controlled by the modification of the ligand environment. Furthermore, it is important to note that the two most active catalysts with L<sup>3</sup> and L<sup>5</sup> ligands have a high-spin electronic configuration. Benzimidazole ; Homolysis ; Disproportionation ; Chemistry ; Electrophile ; Redox ; Hydrogen peroxide ; Pyridine ; Ligand (biochemistry) ; Stereochemistry ; Reactive intermediate ; Antioxidant ; Medicinal chemistry ; Radical ; Catalysis ; Organic chemistry ; Biochemistry ; Receptor Metal-Catalyzed Oxygenation Mechanisms ; Metal complexes synthesis and properties ; Porphyrin and Phthalocyanine Chemistry
Authors: Sourav Roy | Sriparna Sarkar | Debashis Chakraborty
Source: Advanced Materials Letters (article, 2023-03-27)
Field: Materials Science — Biomaterials

Living and Immortal Ring-Opening Polymerization of Cyclic Esters The limited availability of fossil fuels on the Earth has led researchers to develop new materials that are derived from renewable feedstocks. The polymers produced from the ROP of cyclic esters like (LA and ɛ-CL) are biodegradable, biocompatible, and bioassimilable and thus find major applications in various field. The ROP are catalyzed by the metal-based organometallic catalyst and metal-free organocatalyst. This review exemplifies the living and immortal ROP. The advantage of such polymerization is that they produce polymers with controlled molecular weight distribution. For the immortal ROP, more than one polymer chain grows from the single catalytic site in the presence of chain transfer agents (CTAs), and thus catalyst loading is low, which make the process economically more viable. The nature of CTAs and loading of CTAs with respect to the catalyst is crucial as the catalyst should be effective in the presence of CTAs. The review also discusses functionalized CTAs employed for the polymerization in some instances where functionalized polymers are generated. Polymerization ; Catalysis ; Polymer ; Materials science ; Chain transfer ; Ring-opening polymerization ; Biocompatible material ; Chemical engineering ; Nanotechnology ; Polymer science ; Polymer chemistry ; Radical polymerization ; Organic chemistry ; Chemistry ; Composite material ; Engineering biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Synthetic Organic Chemistry Methods
Authors: Karen P. Cortés‐Guzmán | Ankit Parikh | Marissa L. Sparacin | Lauren Adegoke | Melanie Ecker | Walter Voit | Ronald A. Smaldone
Source: ChemRxiv (preprint, 2023-01-16)
Field: Materials Science — Polymers and Plastics

Thermal Annealing Effects on the Mechanical Properties of Bio-based 3D Printed Thermosets 3D printing technologies can address many sustainability aspects of creating new materials, such as reduced waste and on demand production, which reduces the carbon footprint of transport and storage. Additionally, creating bio-based resins for 3D printing is a viable way of improving the sustainability of polymeric materials. Coupled with this, by using dynamic covalent chemistry (DCC), we can provide materials with smart properties like self-healing or reprocessability to either extend their usable lifetime or provide an alternative to the materials ending up in a landfill. Here, we report a series of completely bio-based aromatic resins for digital light projection (DLP) printing. By incorporating β-hydroxyesters and a zinc catalyst, the polymer networks can participate in transesterification reactions to provide self-healing capabilities or reprocessability. The self-healing abilities of these materials were characterized using optical microscopy, and the reprocessability using a hot-press. Additionally, by subjecting the printed thermosets to thermal annealing, considerable changes in the mechanical performance were observed leading to more than a 2000% increase in the Young’s modulus. The thermal behavior after annealing was also studied and a discussion on the effect of the structural differences between the aromatic monomers is proposed. These resin formulations address two of the key goals of sustainable materials: using renewable resources and obtaining recyclable materials while remaining competitive through their mechanical performance and compatibility with 3D printing technologies. USable ; Materials science ; Thermosetting polymer ; Polymer ; 3D printing ; Epoxy ; Nanotechnology ; Composite material ; Computer science Polymer composites and self-healing ; Carbon dioxide utilization in catalysis ; Advanced Polymer Synthesis and Characterization
Authors: Kilian Roßmann | Alberto J. Gonzalez-Hernandez | Rahul Bhuyan | Karl Börjesson | Joshua Levitz | Johannes Broichhagen
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-11-09)
Field: Materials Science — Materials Chemistry

Deuteration provides a general strategy to enhance azobenzene-based photopharmacology ABSTRACT Herein, we present deuterated azobenzene photoswitches as a general means of enhancing photopharmacological molecules. Deuteration can improve azobenzene performance in terms of light sensitivity, photoswitch efficiency, and photoswitch kinetics with minimal alteration to the underlying structure of the photopharmacological ligand. We report synthesized deuterated azobenzene-based ligands for the optimized optical control of ion channel and G protein-coupled receptor function in live cells, setting the stage for the straightforward, widespread adoption of this approach. Photoswitch ; Azobenzene ; Deuterium ; Molecule ; Chemistry ; Photoisomerization ; Photochemistry ; Physics ; Organic chemistry ; Isomerization ; Catalysis Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Synthesis of Indole Derivatives
Authors: Theodore Gerard | Wei Yang | Erwin A. Weerawardhana | Adriana Lugosan | Mat­thias Zeller | Diane A. Dickie | Pengfei Li | Wei‐Tsung Lee
Source: ACS Omega (article, 2023-01-19)
Field: Chemistry — Spectroscopy

An Inorganic Fluorescent Chemosensor: Rational Design and Selective Mg <sup>2+</sup> Detection A Zn<sup>2+</sup> based complex, <b>3</b>, displays greatly increased fluorescence emission in the presence of Mg<sup>2+</sup>. Fluorescent and computational studies suggest that <b>3</b> selectively interacts with Mg<sup>2+</sup> due to optimal cavity size formation between two uncoordinated pyrazole side arms. This work thus represents a new approach to the development of fluorescent chemosensors. Fluorescence ; Rational design ; Chemistry ; Pyrazole ; Photochemistry ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Stereochemistry ; Optics ; Physics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors
Authors: A. A. Vasilev | М. Н. Ефимов | Д. Г. Муратов | П. А. Чернавский | Kirill A. Cherednichenko | É. L. Dzidziguri | Г. П. Карпачева
Source: Materials (article, 2023-10-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fe-Co Alloy Nanoparticles Dispersed in Polymer-Derived Carbon Support: Effect of Initial Polymer Nature on the Size, Structure and Magnetic Properties Fe-Co alloy nanoparticles with different sizes, supported by carbon derived from several polymers, namely polyacrylonitrile, polyvinyl alcohol and chitosan, have been synthesized by a one-pot method involving simultaneous metal nanoparticle formation and polymer carbonization. The method involves the joint dissolution of metal salts and a polymer, followed by annealing of the resulting dried film. Detailed XRD analysis confirmed the formation of Fe-Co alloy nanoparticles in each sample, regardless of the initial polymer used. Transmission electron microscopy images showed that the Fe-Co nanoparticles were all spherical, were homogeneously distributed within the carbon support and varied by size depending on the initial polymer nature and synthesis temperature. Fe-Co nanoparticles supported by polyacrylonitrile-derived carbon exhibited the smallest size (6-12 nm), whereas nanoparticles on chitosan-derived carbon support were characterized by the largest particle size (13-38 nm). The size dependence of magnetic properties were studied by a vibrating sample magnetometer at room temperature. For the first time, the critical particle size of Fe-Co alloy nanoparticles with equiatomic composition has been experimentally determined as 13 nm, indicating the transition of magnetic properties from ferromagnetic to superparamagnetic. Materials science ; Polyacrylonitrile ; Superparamagnetism ; Nanoparticle ; Polymer ; Alloy ; Particle size ; Chemical engineering ; Carbonization ; Transmission electron microscopy ; Magnetic nanoparticles ; Polyvinyl alcohol ; Composite material ; Nanotechnology ; Scanning electron microscope ; Magnetization Electromagnetic wave absorption materials ; Advancements in Battery Materials ; Supercapacitor Materials and Fabrication