jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ashton R. Davis | Chong Liu | Paula L. Diaconescu
Source: Inorganic Chemistry Frontiers (article, 2023-01-01)
Field: Materials Science — Materials Chemistry

The art of compartment design for synthetic catalysts Compartmentalization of catalysts has potential to become a powerful synthetic tool, however, further work in understanding its fundamental principles is required. Herein, those principles are elucidated through the lens of biomimicry. Compartmentalization (fire protection) ; Biomimetics ; Nanotechnology ; Catalysis ; Compartment (ship) ; Biochemical engineering ; Lens (geology) ; Chemistry ; Materials science ; Engineering ; Organic chemistry ; Geology Nanocluster Synthesis and Applications ; Nanomaterials for catalytic reactions ; Polyoxometalates: Synthesis and Applications
Authors: Carlos Cruz | Nathalie Audebrand | Dayán Páez‐Hernández | Verónica Paredes‐García
Source: Magnetochemistry (article, 2023-07-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Novel Linear Trinuclear CuII Compound with Trapped Chiral Hemiaminal Ligand: Magnetostructural Study A new trinuclear CuII compound {[Cu3(HL′)2(H2O)2](ClO4)4}·(H2O)4 (1) was obtained and presented a trapped chiral hemiaminal (HL2′ = [(5-amino-4H-1,2,4-triazol-3-yl)amino](1H-imidazol-4-yl)methanol)). Compound 1 shows an almost flat cationic structure [Cu3(HL′)2(H2O)2]4+ with a Cu3 linear core reached by the double Cu-OR/NN-Cu triazole/alkoxo bridge of the hemiaminal molecule. The CuII spin carriers are antiferromagnetically coupled, presenting a spin doublet ground state (S = 1/2) with a magnetic coupling constant of −179 cm−1. Moreover, DTF calculations show that the planarity of the compound permits a sigma-type overlapping between the unpaired electrons of the spin carriers and the p-type orbitals of the coordinated N and O atoms producing an electronic delocalization through the bridging ligand responsible for the strong antiferromagnetic interactions observed experimentally. Hemiaminal ; Chemistry ; Antiferromagnetism ; Delocalized electron ; Crystallography ; Ligand (biochemistry) ; Bridging ligand ; Unpaired electron ; Cationic polymerization ; Coupling constant ; Stereochemistry ; Molecule ; Electronic structure ; Ground state ; Computational chemistry ; Crystal structure ; Condensed matter physics ; Atomic physics ; Physics Magnetism in coordination complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Yiqing Sun | Qiaolin Lang | Guangying Fu | Haonuan Zhao | Eddy Dib | Xiaolong Liu | Xiaobo Yang | Peng Lü | Bing Yu | Valentin Valtchev
Source: Microporous and Mesoporous Materials (article, 2023-10-09)
Field: Chemistry — Inorganic Chemistry

Highly hydrophobic zeolite ZSM-8 with perfect framework structure obtained in a strongly acidic medium Zeolite ; Adsorption ; Rietveld refinement ; Chemistry ; ZSM-5 ; Molecule ; Molecular sieve ; Chemical engineering ; Topology (electrical circuits) ; Crystal structure ; Crystallography ; Inorganic chemistry ; Physical chemistry ; Organic chemistry ; Catalysis Zeolite Catalysis and Synthesis ; Metal-Organic Frameworks: Synthesis and Applications ; Mesoporous Materials and Catalysis
Authors: Peng Yao | Yao Wang | Yingdi Dan | Zengkun Li | Quankai Sun | Yanxin Wang | Wei Wang | Zhonglin Du | Linjun Huang | Matt J. Kipper | Laurence A. Belfiore | Jianguo Tang
Source: Polymer Composites (article, 2023-10-11)
Field: Materials Science — Materials Chemistry

Silicon‐linked polyethylene glycol‐polyethylene terephthalate (PEG‐PET) nanostructures loaded with Eu<sup>3+</sup>‐complexes for hybrid luminescent PET materials Abstract In this work, innovative hybrid poly(ethylene terephthalate) (PET) materials with strong luminescence were successfully synthesized by doping PET with silicon‐linked poly(ethylene glycol)‐PET copolymer nanostructures either with (Si‐PEG‐PET) or with (ETP@Si‐PEG‐PET) luminescent Eu 3+ ‐complexes. The chemical properties and nanostructures of the hybrid materials were characterized by Fourier‐transform infrared spectroscopy, nuclear magnetic resonance spectroscopy, x‐ray photoelectron spectroscopy, and high‐resolution transmission electron microscopy. PET composites ranging from 0.25 to 4 wt% silicon additive were prepared by the melt blending method. The crystal properties, mechanical properties, and fluorescence properties of the composites were systematically studied by differential scanning calorimetry, x‐ray diffractometry, tensile testing, and fluorescence spectrometry. When the addition of Si‐PEG‐PET or ETP@Si‐PEG‐PET was 0.75 wt%, the relative crystallinity and maximum tensile strength increase substantially. Moreover, the fluorescence intensity of hybrid luminescent PET materials is the strongest at 0.75 wt% loading. ETP@Si‐PEG‐PET not only endows PET polyester with stronger fluorescence properties and mechanical properties but also acts as an effective nucleation additive for PET. Highlights Silicon‐linked poly(ethylene glycol)‐poly(ethylene terephthalate) (PEG‐PET) nanostructures generate hybrid luminescent PET materials. ETP@Si‐PEG‐PET improves the crystallization rate and crystallinity of PET. The composite with 0.75% addition showed the best fluorescence performance. Three‐dimensional‐grid structure of ETP@Si‐PEG‐PET enhances the mechanical property of PET. Materials science ; Polyethylene terephthalate ; Crystallinity ; Ethylene glycol ; Luminescence ; Fourier transform infrared spectroscopy ; Differential scanning calorimetry ; Dimethyl terephthalate ; PEG ratio ; Polyethylene glycol ; Polyester ; Chemical engineering ; Composite material Luminescence and Fluorescent Materials ; Luminescence Properties of Advanced Materials ; Silicone and Siloxane Chemistry
Authors: Aleksandra Khomutetckaia | Niels Hildebrandt | Peter Ehlers | Alexander Villinger | Peter Langer
Source: European Journal of Organic Chemistry (article, 2023-11-27)
Field: Chemistry — Organic Chemistry

Synthesis and Properties of Diindeno[1,2,3‐<i>cd</i>:1′,2′,3′‐<i>mn</i>]pyrene and Two of Its Aza‐Analogs Abstract The incorporation of heteroatoms into polycyclic aromatic hydrocarbons (PAHs) has been recognized as valuable tool to alter their inherent optical and electrochemical properties and are thought as promising next‐generation semiconductor materials. We herein report the synthesis of diindenopyrene, a fragment of C 70 and two of its nitrogen‐doped aza‐analogs. The developed synthetic procedure is based on Brønsted‐acid‐mediated cycloisomerization followed by Pd‐catalyzed C−H‐activation as key‐steps. The impact of N‐doping on the optical and electrochemical properties has been studied and the experimental results are supported by DFT calculations. Chemistry ; Heteroatom ; Pyrene ; Cycloisomerization ; Electrochemistry ; Combinatorial chemistry ; Doping ; Catalysis ; Stereochemistry ; Organic chemistry ; Physical chemistry ; Ring (chemistry) Synthesis and Properties of Aromatic Compounds ; Organic Electronics and Photovoltaics ; Catalytic C–H Functionalization Methods
Authors: Jaehyoung Ko | Quynh H. Nguyen | Quyen Vu Thi | Yongho Joo
Source: Chemical Physics Reviews (article, 2023-12-01)
Field: Materials Science — Polymers and Plastics

Recent advances in open-shell mixed conductors—From molecular radicals to polymers Mixed conductors have recently garnered attention in the chemical physicist community due to their distinctive conducting nature and numerous potential applications. These species transport charges via both ionic and electronic pathways, where the coupling between these pathways facilitates an alternative mode of charge transport. Among the various mixed conductors examined, stable open-shell organic compounds are emerging as a promising class of materials. They have the potential to supplant existing organic mixed conductors thanks to their superior conductivity, ease of processing, environmental stability, and functional adaptability. Notably, recent advancements in open-shell macromolecules have been remarkable, ranging from their unprecedented solid-state electrical conductivity to their versatile roles in electrochemistry. Similarly, recent strides in small molecular open-shell species deserve attention. The solid-state electronic properties of these small molecular radicals can be compared to those of macromolecular (non-)conjugated organics materials, and they also play a significant role in wet (electrolyte-based) chemistry. In this review article, we offer a comprehensive overview of open-shell organic compounds, encompassing both small and macromolecular radicals. We particularly emphasize their role as a mixed conductor in various applications, the unique context of each species, and the interconnections between them. Context (archaeology) ; Nanotechnology ; Electrical conductor ; Open shell ; Macromolecule ; Ionic bonding ; Molecular wire ; Materials science ; Chemistry ; Chemical physics ; Molecule ; Organic chemistry ; Ion Conducting polymers and applications ; Perovskite Materials and Applications ; Organic Electronics and Photovoltaics
Authors: Gayathri Jothish Kumar | Benny Bogoslavsky | Sashi Debnath | Anjan Bedi
Source: Molecules (article, 2023-06-28)
Field: Chemistry — Organic Chemistry

Effect of Chalcogenophenes on Chiroptical Activity of Twisted Tetracenes: Computational Analysis, Synthesis and Crystal Structure Thereof The synthesis of multiply substituted acenes is still a relevant research problem, considering their applications and future potential. Here we present an elegant synthetic protocol to afford tetra-peri-substituted naphthalene and tetracene from their tetrahalo derivatives by a Pd(0)-catalyzed C-C cross-coupling method in a single step. The newly synthesized tetracenes were characterized by NMR, HRMS, UV-vis spectrophotometry, and single-crystal X-ray diffraction (SCXRD). In addition, the first systematic computational study of the effect of chalcogenophenyl substitutions on the chiroptical properties of twistacenes was reported here. The gas phase computational studies using density functional theory (DFT) on a series of chalcogenophene-substituted tetracenes revealed that their chiroptical activity could be systematically increased via the atomistic tuning of peripheral substituents. Tetracene ; Density functional theory ; Chemistry ; Naphthalene ; Single crystal ; Computational chemistry ; Crystal structure ; Combinatorial chemistry ; Crystallography ; Stereochemistry ; Molecule ; Organic chemistry Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Fullerene Chemistry and Applications
Authors: Krzysztof Bartkowski | Abhishek Kumar Gupta | Tomas Matulaitis | Maja Morawiak | Eli Zysman‐Colman | Marcin Lindner
Source: Organic Chemistry Frontiers (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Using pyrrolizine-fused bipolar PAHs as a new strategy towards efficient red and NIR emissive dyes We report the synthesis and characterization of the first pyrrolizine-embedded PAH systems which exhibited red and NIR emission in solution and solid-state. Chemistry ; Characterization (materials science) ; Solid-state ; Combinatorial chemistry ; Nanotechnology ; Photochemistry ; Physical chemistry Luminescence and Fluorescent Materials ; Conducting polymers and applications ; Polydiacetylene-based materials and applications
Authors: João Batista Souza | Beatriz Mouriño | Marcelo H. Gehlen | Daniel A. Moraes | Jefferson Bettini | Laudemir C. Varanda
Source: Heliyon (article, 2023-12-15)
Field: Materials Science — Materials Chemistry

Acid selenites as new selenium precursor for CdSe quantum dot synthesis Chemical precursors for nanomaterials synthesis have become essential to tune particle size, composition, morphology, and unique properties. New inexpensive precursors investigation that precisely controls these characteristics is highly relevant. We studied new Se precursors, the acid selenites (R-O-SeOOH), to synthesize CdSe quantum dots (QDs). They were produced at room temperature by the Image 1 reaction with alcohols having different alkyl chains and were characterized by <sup>1</sup>H NMR confirming their structures. This unprecedented precursor generates high-quality CdSe nanocrystals with narrow size distribution in the zinc-blend structure showing controlled optical properties. Advanced characterization detailed the CdSe structure showing stacking fault defects and its dependence on the used R-O-SeOOH. The QDs formation was examined using a time-dependent growth kinetics model. Differences in the nanoparticle surface structure influenced the optical properties, and they were correlated to the Se-precursor nature. Small alkyl chain acid selenites generally lead to more controlled QDs morphology, while the bigger alkyl chain leads to slightly upper quantum yields. Acid selenites can potentially replace Se-precursors at competitive costs in the metallic chalcogenide nanoparticles. Image 1 is chemically stable, and alcohols are cheap and less toxic than the reactants used today, making acid selenites a more sustainable Se precursor. Quantum dot ; Nanomaterials ; Selenium ; Alkyl ; Particle size ; Nanotechnology ; Materials science ; Chemistry ; Quantum chemical ; Particle (ecology) ; Colloid ; Chemical engineering ; Molecule ; Organic chemistry ; Physical chemistry Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Carbon and Quantum Dots Applications
Authors: Olga Kirkilessi | Christina Arapatzi | Heribert Reis | Vassiliki Kostourou | Kyriakos C. Prousis | Theodora Calogeropoulou
Source: Colorants (article, 2023-12-31)
Field: Materials Science — Materials Chemistry

A Study on the Structure, Optical Properties and Cellular Localization of Novel 1,3-Benzothiazole-Substituted BODIPYs A library of seven novel 1,3-benzothiazole-substituted BODIPY derivatives with tunable optical properties was synthesized. The new fluorescent dyes exhibited bathochromically shifted absorptions (up to 670 nm) and emissions centered in the red and near-infrared spectral region (up to 677 nm) in comparison to the parent compound 8-phenyl BODIPY (λabs: 499 nm, λemi: 508 nm). (TD)DFT calculations were performed to rationalize the spectroscopic properties of the new dyes. The cellular biodistribution of the new BODIPY dyes, their fluorescence stability and toxicity were investigated in both living and fixed fibroblasts using time-lapse fluorescent imaging and confocal microscopy. Six of the seven new dyes were photostable and non-toxic in vitro at 10 μM concentration. In addition, they efficiently stained the cell membrane, showing diffuse and dotty localization within the cell at low concentrations (1.0 and 0.1 μM). Specifically, dye TC498 was localized in vesicular structures in both live and fixed cells and could be used as a suitable marker in co-staining studies with other commonly used fluorescent probes. Benzothiazole ; BODIPY ; Fluorescence ; Chemistry ; Photochemistry ; Confocal microscopy ; Fluorescence microscope ; Biophysics ; Fluorescence-lifetime imaging microscopy ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection
Authors: Iheoma Chigoziri Nwuzor | Chinomso Macanthony Ewulonu | Simeon C. Nwanonenyi | Henry Chukwuka Oyeoka
Source: International Journal of Advanced Science and Engineering (review, 2023-02-04)
Field: Materials Science — Biomaterials

A Review on Emerging Advancements of Nanocellulose and Production Process in Food Packaging Applications In the current strive towards a sustainable future, renewable material resources are increasingly gaining attention and are being investigated for the development of future alternatives to conventional products.This strive is also steadily increasing the demand for new materials with various functionalities and tenable properties.Nanocellulose, a product from renewable materials, has been gaining attention for its utilization in food packaging.This is occasioned by its eco-friendly and biodegradable properties.This review attempts to establish acceptable processes for obtaining nanocellulose and its functionalized form for applications in food packaging.The development and promises of nanocellulose food packaging materials are addressed, together with current challenges and future directions to help transform research developments into commercial products.This review also discussed antibacterial substances utilized in PLA/nanocellulose-based packaging.The latest research on the processing and modification of nanocellulose-based antimicrobial materials against viruses, bacteria, fungi, algae, and protozoa by using variable functional groups is highlighted in this review, which overall focuses on more environmentally friendly food packaging with improved antimicrobial properties.Additionally covered are the issues with industrial manufacture and the potential development of nanocellulose-based antibacterial compounds. Nanocellulose ; Environmentally friendly ; Food packaging ; Active packaging ; Food products ; Biochemical engineering ; Nanotechnology ; Materials science ; Engineering ; Chemistry ; Food science ; Cellulose ; Biology ; Ecology Advanced Cellulose Research Studies ; Nanocomposite Films for Food Packaging
Authors: Beatriz Paiva Da Fonseca | Alessio Zandonà | Gundula Helsch | Joachim Deubener
Source: Glass Europe (article, 2023-09-28)
Field: Materials Science — Ceramics and Composites

Co2+-Stuffed Quartz Solid Solutions With Zero Thermal Expansion Synthesized by Sol-Gel Spray-Drying Glassy nanobeads of nominal composition CoO·Al2O3·4SiO2, doped with some Li2O to foster their crystallization, were synthesized by spray-drying from a methanol-based solution. Heat treatments at 850 °C and 900 °C successfully induced the formation of quartz solid solution crystals, whose thermal expansion was found to be very close to zero between 25 °C and 625 °C (average linear coefficient of thermal expansion CTE = 0.3 x 10-6 K-1). Annealing at higher temperatures induced structural unstuffing of the solid solutions, accompanied by the parallel formation of CoAl2O4 spinel and by a color shift of the powders from purple to blue. Sol-gel spray-drying stands out as a highly versatile synthesis method that can harness the thermal expansion tunability of quartz solid solution phases within a (quasi) lithium-free compositional landscape. Thermal expansion ; Materials science ; Spinel ; Quartz ; Crystallization ; Solid solution ; Annealing (glass) ; Chemical engineering ; Sol-gel ; Spray drying ; Mineralogy ; Composite material ; Nanotechnology ; Chemistry ; Metallurgy Glass properties and applications ; Microwave Dielectric Ceramics Synthesis ; Ferroelectric and Piezoelectric Materials
Authors: Biprajit Paul | Surajit Das | Indranil Chatterjee
Source: ChemRxiv (preprint, 2023-12-07)
Field: Chemistry — Organic Chemistry

A Multitasking Photoredox-Catalysis for Stereoselective C‒N Bond Formation A rare photoredox-mediated C‒N bond formation methodology has been developed integrating the concepts of [2+2]-photocycloaddition of styrene in combination with N-centered radical (NCR) generation. Highly significant enamines and imines have been produced in a stereoselective manner using a mild and bench-stable oxime-ester precursor as the N-linchpin. The key attraction is the multitasking catalysis of fac-Ir(ppy)3 involving energy transfer, N-O bond cleavage, N-centered radical generation, imine reduction and cyclobutane ring opening simultaneously in the same reaction pot. Preliminary mechanistic investigations have been performed to have an idea about the mechanism involving both energy transfer mediated cycloaddition and the photoredox mediated iminyl radical generation. Wide functionality tolerance with satisfactory yield and exclusive stereoselectivity are the salient features of this newly discovered methodology. Stereoselectivity ; Chemistry ; Photoredox catalysis ; Cycloaddition ; Imine ; Bond cleavage ; Alkene ; Cyclobutane ; Photochemistry ; Stereochemistry ; Catalysis ; Ring (chemistry) ; Organic chemistry ; Photocatalysis Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; Oxidative Organic Chemistry Reactions
Authors: Marco Taddei | Ashlee J. Howarth | Takashi Uemura
Source: Molecular Systems Design & Engineering (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Introduction to molecular engineering in MOFs: beyond reticular chemistry Marco Taddei, Ashlee Howarth and Takashi Uemura introduce the Molecular Systems Design &amp; Engineering themed issue on molecular engineering in MOFs: beyond reticular chemistry. Reticular connective tissue ; Molecular engineering ; Nanotechnology ; Chemistry ; Polymer science ; Materials science ; Biology Metal-Organic Frameworks: Synthesis and Applications
Authors: Williams Kweku Darkwah | Alfred Bekoe Appiagyei | Joshua B. Puplampu
Source: ACS Omega (review, 2023-09-12)
Field: Materials Science — Materials Chemistry

Transforming the Petroleum Industry through Catalytic Oxidation Reactions vis-à-vis Preceramic Polymer Catalyst Supports Preceramic polymers, for instance, are used in a variety of chemical processing industries and applications. In this contribution, we report on the catalytic oxidation reactions generated using preceramic polymer catalyst supports. Also, we report the full knowledge of the use of the remarkable catalytic oxidation, and the excellent structures of these preceramic polymer catalyst supports are revealed. This finding, on the other hand, focuses on the functionality and efficacy of future applications of catalytic oxidation of preceramic polymer nanocrystals for energy and environmental treatment. The aim is to design future implementations that can address potential environmental impacts associated with fuel production, particularly in downstream petroleum industry processes. As a result, these materials are being considered as viable candidates for environmentally friendly applications such as refined fuel production and related environmental treatment. Catalysis ; Polymer ; Environmentally friendly ; Chemical industry ; Materials science ; Nanotechnology ; Catalytic oxidation ; Chemical engineering ; Waste management ; Process engineering ; Biochemical engineering ; Environmental science ; Chemistry ; Organic chemistry ; Engineering ; Composite material Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Oxidative Organic Chemistry Reactions