jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dasom Jeong | Seong Cheon Kim | Taeseop An | Dong-Ho Lee | Hae‐Jin Hwang | Siyoung Q. Choi | Jeasung Park
Source: Nanomaterials (article, 2023-08-16)
Field: Chemistry — Inorganic Chemistry

Synthesis of Aluminum-Based Metal–Organic Framework (MOF)-Derived Carbon Nanomaterials and Their Water Adsorption Isotherm The characteristics of water vapor adsorption depend on the structure, porosity, and functional groups of the material. Metal-organic framework (MOF)-derived carbon (MDC) is a novel material that exhibits a high specific area and tunable pore sizes by exploiting the stable structure and porosity of pure MOF materials. Herein, two types of aluminum-based MOFs were used as precursors to synthesize hydrophobic microporous C-MDC and micro-mesoporous A-MDC via carbonization and activation depending on the type of ligands in the precursors. C-MDC and A-MDC have different pore characteristics and exhibit distinct water adsorption properties. C-MDC with hydrophobic properties and micropores exhibited negligible water adsorption (108.54 mgg<sup>-1</sup>) at relatively low pressures (<i>P</i>/<i>P</i><sub>0</sub>~0.3) but showed a rapid increase in water adsorption ability (475.7 mgg<sup>-1</sup>) at relative pressures of about 0.6. A comparison with the isotherm model indicated that the results were consistent with the theories, which include site filling at low relative pressure and pore filling at high relative pressure. In particular, the Do-Do model specialized for type 5 showed excellent agreement. Microporous material ; Adsorption ; Metal-organic framework ; Carbonization ; Materials science ; Porosity ; Mesoporous material ; Chemical engineering ; Carbon fibers ; Nanomaterials ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material ; Composite number ; Catalysis Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Thermal properties of materials
Authors: Chien‐Hua Tu | Martin Steinhart | Rüdiger Berger | Michael Kappl | Hans‐Jürgen Butt | George Floudas
Source: Science Advances (article, 2023-05-10)
Field: Materials Science — Materials Chemistry

When crystals flow Semicrystalline polymers are solids that are supposed to flow only above their melting temperature. By using confinement within nanoscopic cylindrical pores, we show that a semicrystalline polymer can flow at temperatures below the melting point with a viscosity intermediate to the melt and crystal states. During this process, the capillary force is strong and drags the polymer chains in the pores without melting the crystal. The unexpected enhancement in flow, while preserving the polymer crystallites, is of importance in the design of polymer processing conditions applicable at low temperatures, e.g., cold drawn polymers such as polytetrafluoroethylene, self-healing, and in nanoconfined donor/acceptor polymers used in organic electronics. Polymer ; Crystallinity ; Materials science ; Melting point ; Capillary action ; Crystal (programming language) ; Nanoscopic scale ; Crystallite ; Chemical engineering ; Flow (mathematics) ; Crystallization of polymers ; Chemical physics ; Nanotechnology ; Composite material ; Chemistry ; Mechanics Thermal properties of materials ; Block Copolymer Self-Assembly ; Nanopore and Nanochannel Transport Studies
Authors: Masatoshi Hasegawa | Hiroki Sato | Katsuhisa Hoshino | Yasuhisa Arao | Junichi Ishii
Source: Macromol—A Journal of Macromolecular Research (article, 2023-04-28)
Field: Materials Science — Polymers and Plastics

Colorless Polyimides Derived from Octahydro-2,3,6,7-anthracenetetracarboxylic Dianhydride A cycloaliphatic tetracarboxylic dianhydride, octahydro-2,3,6,7-anthracenetetracarboxylic dianhydride (OHADA) was synthesized to obtain novel colorless polyimides (PIs). Herein, approaches for decolorizing an OHADA prototype and simplifying the entire process are described, and a plausible steric structure for OHADA is proposed. The polyaddition of OHADA and 2,2′-bis(trifluoromethyl)benzidine (TFMB) was unsuccessful; specifically, the reaction mixture remained inhomogeneous even after prolonged stirring. However, the modified one-pot process was applicable to the OHADA/TFMB system. The isolated PI powder form, as well as those for the other OHADA-based PIs, was highly soluble in numerous solvents and afforded a homogeneous and stable solution with a high solid content (20–30 wt%). Solution casting produced a colorless and ductile PI film with a very high glass transition temperature (Tg~300 °C). Furthermore, the OHADA/TFMB system exhibited remarkable thermal stability compared with those of the other related TFMB-derived semi-cycloaliphatic PIs. However, contrary to our expectations, this PI film did not exhibit a low linear coefficient of thermal expansion (CTE). This PI film also possessed excellent thermoplasticity, probably reflecting its peculiar steric structure. The use of an amide-containing diamine significantly enhanced the Tg (355 °C) and somewhat reduced the CTE (41.5 ppm K−1) while maintaining high optical transparency and excellent solubility. Steric effects ; Thermal stability ; Solubility ; Materials science ; Glass transition ; Diamine ; Thermal expansion ; Homogeneous ; Chemical engineering ; Trifluoromethyl ; Benzidine ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Polymer ; Thermodynamics Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Silicone and Siloxane Chemistry
Authors: Eddy Dib | Svetlana Mintova | Georgi N. Vayssilov | Hristiyan A. Aleksandrov | Marina Carravetta
Source: The Journal of Physical Chemistry C (article, 2023-05-30)
Field: Chemistry — Spectroscopy

Chemical Shift Anisotropy: A Promising Parameter To Distinguish the <sup>29</sup>Si NMR Peaks in Zeolites Using a combination of (i) symmetry-based recoupling in 29Si NMR, (ii) spin dynamics-based simulations, and (iii) DFT-based theoretical calculations, we show how the 29Si NMR peaks of (≡Si–O–Si≡) (Q4(0Al)), Brønsted acid sites (≡Si–OH–Al≡) (Q4(1Al)), and silanols (≡Si–OH) (Q3) can be characterized in nanosized ZSM-5 zeolites. Significant differences in the chemical shift anisotropy are calculated theoretically and observed experimentally for silicon nuclei close to aluminum (Q4(1Al)) compared to those which are not, i.e., Q4(0Al) and Q3, allowing one to clearly assign the 29Si NMR peaks. The isotropic chemical shift alone cannot resolve such differences. Anisotropy ; Chemical shift ; Isotropy ; Silicon ; Chemistry ; Materials science ; Nuclear magnetic resonance ; Analytical Chemistry (journal) ; Physical chemistry ; Physics ; Organic chemistry ; Optics Advanced NMR Techniques and Applications ; Zeolite Catalysis and Synthesis ; Solid-state spectroscopy and crystallography
Authors: Frédéric Dumur
Source: European Polymer Journal (article, 2023-06-25)
Field: Chemistry — Organic Chemistry

Recent advances on visible light bodipys and related difluoroborane structures-based photoinitiating systems Photopolymer ; Photoinitiator ; Photoluminescence ; Photochemistry ; Molar absorptivity ; Materials science ; Polymerization ; Visible spectrum ; Absorption (acoustics) ; Optoelectronics ; Nanotechnology ; Chemistry ; Optics ; Polymer ; Physics ; Monomer ; Composite material Photopolymerization techniques and applications ; Luminescence and Fluorescent Materials ; Photochromic and Fluorescence Chemistry
Authors: Din Zelikovich | Linoy Dery | Hila Sagi-Cohen | Daniel Mandler
Source: Chemical Science (review, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Imprinting of nanoparticles in thin films: Quo Vadis? Nanomaterials, and especially nanoparticles, have been introduced to almost any aspect of our lives. This has caused increasing concern as to their toxicity and adverse effects on the environment and human health. The activity of nanoparticles, including their nanotoxicity, is not only a function of the material they are made of but also their size, shape, and surface properties. It is evident that there is an unmet need for simple approaches to the speciation of nanoparticles, namely to monitor and detect them based on their properties. An appealing method for such speciation involves the imprinting of nanoparticles in soft matrices. The principles of imprinting nanoparticles originate from the molecularly imprinted polymer (MIP) approach. This review summarizes the current status of this emerging field, which bridges between the traditional MIP approach and the imprinting of larger entities such as viruses and bacteria. The concepts of nanoparticle imprinting and the requirement of both physical and chemical matching between the nanoparticles and the matrix are discussed and demonstrated. Imprinting (psychology) ; Nanotechnology ; Nanomaterials ; Molecular imprinting ; Nanoparticle ; Materials science ; Chemistry ; Selectivity ; Catalysis ; Organic chemistry ; Biochemistry Analytical chemistry methods development ; Microfluidic and Capillary Electrophoresis Applications ; Analytical Chemistry and Chromatography
Authors: Polyssena Renzi | Marco Rusconi | Giovanni Ghigo | Annamaria Deagostino
Source: Advanced Synthesis & Catalysis (article, 2023-11-02)
Field: Chemistry — Organic Chemistry

Purple‐Light Promoted Thiol‐ene Reaction of Alkenes Abstract Here we present a catalyst‐free protocol for the purple light‐mediated anti ‐Markovnikov functionalization of alkenes with thiols. Crucial to the generation of the thiyl radical was the formation of a key photo‐active complex. More than 30 thioether products were obtained, demonstrating tolerance towards different functional groups and scalability up to 5 mmol of alkene. Two different reaction conditions have been developed, varying both the solvent and the amount of thiol. Depending on the alkene structure, water can be used as an alternative to dichloromethane as a solvent, thus increasing the sustainability of the whole process. Alkene ; Chemistry ; Markovnikov's rule ; Thioether ; Dichloromethane ; Thiol ; Catalysis ; Ene reaction ; Solvent ; Photochemistry ; Combinatorial chemistry ; Organic chemistry ; Regioselectivity Sulfur-Based Synthesis Techniques ; Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods
Authors: Andrea Centrone | Belén Lerma‐Berlanga | Adam J. Biacchi | Carmen Fernández‐Conde | Georges Pavlidis | Carlos Martí‐Gastaldo
Source: Advanced Functional Materials (article, 2023-06-15)
Field: Chemistry — Inorganic Chemistry

Direct Visualization of Chemically Resolved Multilayered Domains in Mixed‐Linker Metal–Organic Frameworks Abstract The modular synthesis approach for assembling inorganic nodes and organic multidentate linkers into reticular solids enables rational engineering in porous materials known as metal–organic frameworks (MOFs). Incorporation of two or more linker types in MOF crystals holds great potential for engineering complex pore functionalities, by virtue of chemically heterogeneous domains. However, deciphering linkers distributions in MOFs crystals is challenging because of the insufficient spatial resolution of conventional, chemically sensitive techniques hinders the verification of rational design. Herein, the high spatial resolution and chemical specificity of infrared nanoscopy is leveraged in combination with high‐throughput diffraction‐limited hyperspectral photoluminescence imaging to determine the composition of individual multivariate UiO‐68 MOF crystals (UiO, Universitetet‐i‐Oslo), after linker‐exchange with optically active tetrazine units. The results reveal that the crystals display a three‐layer onion‐like structure composed of a core‐rich in the parent linker, an intermediate multivariate layer with a gradient in linker composition and a proto‐MOF external shell. In this outer layer, a fraction of the linkers’ binding groups is hydrogen bonded rather than coordinated with metal nodes, suggestive of superficial reconstruction during the linker‐exchange. This study advances the analytical capabilities for studying and engineering heterogeneous domains in mixed‐linker MOF crystals down to the nanoscale. Linker ; Materials science ; Metal-organic framework ; Nanotechnology ; Organic chemistry ; Computer science ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography ; Nanoplatforms for cancer theranostics
Authors: Sudip Kumar Ghosh | Moumita Ghosh
Source: Polysaccharides (article, 2023-05-31)
Field: Materials Science — Materials Chemistry

Post-Combustion Capture of Carbon Dioxide by Natural and Synthetic Organic Polymers The elevation of carbon dioxide (CO2) levels in the atmosphere is responsible for global warming which in turn causes abrupt climate change and consequently poses a threat to living organisms in the coming years. To reduce CO2 content in the atmosphere CO2 capture and separation is highly necessary. Among various methods of CO2 capture post-combustion capture is very much useful because of its operational simplicity and applicability in many industries and power sectors, such as coal-fired power plants. Polymers with high surface area, high volume and narrow pores are ideal solid sorbents for adsorption-driven post-combustion CO2 capture. Natural polymers, such as polysaccharides are cheap, abundant, and can be modified by various methods to produce porous materials and thus can be effectively utilized for CO2 capture while the surface area and the pore size of synthetic porous organic polymers can be tuned precisely for high CO2 capturing capacity. A significant amount of research activities has already been established in this field, especially in the last ten years and are still in progress. In this review, we have introduced the latest developments to the readers about synthetic techniques, post-synthetic modifications and CO2 capture capacities of various biopolymer-based materials and synthetic porous organic polymers (POPs) published in the last five years (2018–2022). This review will be beneficial to the researchers to design smart polymer-based materials to overcome the existing challenges in carbon capture and storage/sequestration. Carbon sequestration ; Environmental science ; Polymer ; Carbon dioxide ; Atmosphere (unit) ; Adsorption ; Process engineering ; Materials science ; Carbon capture and storage (timeline) ; Combustion ; Nanotechnology ; Chemistry ; Climate change ; Meteorology ; Organic chemistry ; Geology ; Engineering Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Anup Paul | Rais Ahmad Khan | Gouse M. Shaik | Jilani P. Shaik | Dmytro S. Nesterov | M. Fátima C. Guedes da Silva | Armando J. L. Pombeiro
Source: New Journal of Chemistry (article, 2023-12-12)
Field: Chemistry — Organic Chemistry

Synthesis, characterization, and anticancer potential of pyrene-appended Schiff base tin(<scp>iv</scp>) complexes: experimental and computational insights The cytotoxicity of two novel triorganotin( iv ) compounds featuring pyrene-appended Schiff base groups is demonstrated, and molecular docking analysis indicates that they exhibit interactions with MMP-2 and TGF-β proteins. Chemistry ; Pyrene ; Schiff base ; Tin ; Cytotoxicity ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry ; Biochemistry ; In vitro Organometallic Compounds Synthesis and Characterization ; Metal complexes synthesis and properties ; Corrosion Behavior and Inhibition
Authors: Valerio Cerrato | Giorgio Volpi | Emanuele Priola | Alessia Giordana | Claudio Garino | Roberto Rabezzana | Eliano Diana
Source: Molecules (article, 2023-04-25)
Field: Chemistry — Organic Chemistry

Mono-, Bis-, and Tris-Chelate Zn(II) Complexes with Imidazo[1,5-a]pyridine: Luminescence and Structural Dependence New mono-, bis-, and tris-chelate Zn(II) complexes have been synthesized starting from different Zn(II) salts and employing a fluorescent 1,3-substituted-imidazo[1,5-<i>a</i>]pyridine as a chelating ligand. The products have been characterized by single-crystal X-ray diffraction; mass spectrometry; and vibrational spectroscopy. The optical properties have been investigated to compare the performances of mono-, bis-, and tris-chelate forms. The collected data (in the solid state and in solution) elucidate an important modification of the ligand conformation upon metal coordination; which is responsible for a notable increase in the optical performance. An intense modification of the emission quantum yield along the series in the solid state is observed comparing mono-, bis-, and tris-chelate adducts; independently from the anionic ligand introduced by ionic exchange. Chemistry ; Chelation ; Tris ; Pyridine ; Ligand (biochemistry) ; Luminescence ; Adduct ; Quantum yield ; Ionic bonding ; Photochemistry ; Fluorescence ; Crystallography ; Polymer chemistry ; Inorganic chemistry ; Medicinal chemistry ; Ion ; Organic chemistry ; Materials science Synthesis and Reactivity of Heterocycles ; Metal complexes synthesis and properties ; Magnetism in coordination complexes
Authors: Marco Uboldi | Arianna Chiappa | M. Rossi | Francesco Briatico Vangosa | Alice Melocchi | Lucia Zema
Source: Expert Opinion on Drug Delivery (article, 2023-12-13)
Field: Materials Science — Biomaterials

Development of a multi-component gastroretentive expandable drug delivery system (GREDDS) for personalized administration of metformin Composition, geometry, and performance of the system developed in this work were deemed acceptable for stomach-retention and prolonged as well as customizable release of metformin in its absorption window, laying promising bases for further development steps. Drug delivery ; Biomedical engineering ; Drug ; Materials science ; Metformin ; Absorption (acoustics) ; Medicine ; Pharmacology ; Nanotechnology ; Insulin ; Internal medicine biodegradable polymer synthesis and properties ; 3D Printing in Biomedical Research ; Drug Solubulity and Delivery Systems
Authors: Ahmed M. Rozza | Danny E. P. Vanpoucke | Eva‐Maria Krammer | Julie Bouckaert | Ralf Blossey | Marc F. Lensink | Mary Jo Ondrechen | Imre Bakó | Julianna Oláh | Goedele Roos
Source: Journal of Molecular Liquids (article, 2023-05-25)
Field: Chemistry — Spectroscopy

Hydration sphere structure of architectural molecules: Polyethylene glycol and polyoxymethylene oligomers Solvation ; Polyoxymethylene ; Solvation shell ; Chemistry ; Molecule ; Polyethylene glycol ; Solvent ; Polymer ; Radius of gyration ; Solvophobic ; Chemical physics ; PEG ratio ; Organic chemistry Analytical Chemistry and Chromatography ; Surfactants and Colloidal Systems ; Crystallography and molecular interactions
Authors: Jakub Kalecki | Maciej Cieplak | Zofia Iskierko | Joanna Piechowska | Wojciech Nogala | Francis D’Souza | Piyush Sindhu Sharma
Source: Journal of Materials Chemistry B (article, 2023-01-01)
Field: Chemistry — Electrochemistry

Post-imprinting modification: electrochemical and scanning electrochemical microscopy studies of a semi-covalently surface imprinted polymer Herein we described a post-imprinting modification of the imprinted molecular cavities for electrochemical sensing of a target protein. Imprinted molecular cavities were generated by following the semi-covalent surface imprinting approach. These mesoporous cavities were modified with a ferrocene 'electrochemical' tracer for electrochemical transduction of the target protein recognition. Electrochemical sensors prepared after post-imprinting modification showed a linear response in the concentration range of 0.5 to 50 μM. Chemosensors fabricated based on capacitive impedimetric transduction demonstrated that imprinted molecular cavities without post-imprinting modification showed better selectivity. Scanning electrochemical microscopy (SECM) was used for the surface characterization of imprinted molecular cavities modified with ferrocene electrochemical tracers. SECM analysis performed in the feedback mode monitor changes in the surface state of the ferrocene-modified polymer film. The kinetics of the mediator regeneration was almost 1.8 times higher on the non-imprinted surface <i>versus</i> the post-imprinting modified molecular imprinted polymer. Materials science ; Surface modification ; Imprinting (psychology) ; Electrochemistry ; Covalent bond ; Polymer ; Scanning electrochemical microscopy ; Chemical engineering ; Molecular imprinting ; Nanotechnology ; Electrode ; Composite material ; Selectivity ; Chemistry ; Organic chemistry ; Catalysis Electrochemical Analysis and Applications ; Analytical chemistry methods development ; Analytical Chemistry and Sensors
Authors: Frederick Nii Ofei Bruce | Yang Li
Source: ACS Omega (article, 2023-12-04)
Field: Chemistry — Organic Chemistry

Probing the Thermochemistry Properties and Rate Kinetics of Trimethyl Phosphate (TMP): An H-Atom Abstraction (HAA) Reactions Perspective Trimethyl Phosphate (TMP), an organophosphorus liquid compound, is valued for its versatile qualities and applications in various fields. In modern chemical research and industry, processes involving Trimethyl Phosphate are optimized for minimal negative environmental impact, and scientific advancement is driven by adherence to stringent regulations to provide sustainable solutions and resource preservation. Thermochemical insights enhance our understanding of monomer incorporation, initiation, and propagation energetics. This study comprehensively investigates the thermochemistry and rate kinetics that govern H-atom abstractions in TMP through advanced computational techniques. The theoretical framework encompasses methodologies for conducting conformer searches, exploring transition states, and performing energy calculations. This study calculates rate constants for eight H-atom abstraction reactions involving TMP with stable species, O<sub>2</sub> (oxygen), H (hydrogen), and radicals [ȮH (hydroxyl), ĊH<sub>3</sub> (methyl), CH<sub>3</sub>Ȯ (methoxy), HȮ<sub>2</sub> (hydroperoxyl), ṄH<sub>2</sub> (amino), and ĊN (cyano)], and further analogies are related to barrier heights. Bond dissociation energies are also determined, highlighting TMP's susceptibility to various reaction pathways. The discussion and findings elucidate the need for further experimental validation for practical applications of TMP in chemical synthesis, combustion, flame-retardant technologies, environmental processes, and pharmaceutical research. Thermochemistry ; Hydroperoxyl ; Chemistry ; Hydrogen atom abstraction ; Transition state ; Radical ; Bond-dissociation energy ; Computational chemistry ; Chemical kinetics ; Kinetics ; Reaction rate constant ; Trimethyl phosphate ; Dissociation (chemistry) ; Physical chemistry ; Phosphate ; Combinatorial chemistry ; Organic chemistry ; Catalysis Free Radicals and Antioxidants ; Chemical Reaction Mechanisms ; Thermal and Kinetic Analysis
Authors: Dominika Pomikło | Agnieszka Bodzioch | Piotr Kaszyński
Source: The Journal of Organic Chemistry (article, 2023-02-17)
Field: Chemistry — Organic Chemistry

3-Substituted Blatter Radicals: Cyclization of <i>N</i>-Arylguanidines and <i>N</i>-Arylamidines to Benzo[<i>e</i>][1,2,4]triazines and PhLi Addition A series of 3-amino- and 3-alkyl-substituted 1-phenyl-1,4-dihydrobenzo[<i>e</i>][1,2,4]triazin-4-yls was prepared in four steps involving N-arylation, cyclization of <i>N</i>-arylguanidines and <i>N</i>-arylamidines, reduction of the resulting <i>N</i>-oxides to benzo[<i>e</i>][1,2,4]triazines, and subsequent addition of PhLi followed by aerial oxidation. The resulting seven C(3)-substituted benzo[<i>e</i>][1,2,4]triazin-4-yls were analyzed by spectroscopic and electrochemical methods augmented with density functional theory (DFT) methods. Electrochemical data were compared to DFT results and correlated with substituent parameters. Substituent ; Electrochemistry ; Chemistry ; Radical ; Medicinal chemistry ; Density functional theory ; Stereochemistry ; Computational chemistry ; Organic chemistry ; Electrode ; Physical chemistry Radical Photochemical Reactions ; Luminescence and Fluorescent Materials ; DNA and Nucleic Acid Chemistry