jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Taniyuki Furuyama
Source: Journal of Porphyrins and Phthalocyanines (article, 2022-07-13)
Field: Materials Science — Materials Chemistry

Development of controlled reactions using an element-based design of azaporphyrinoid materials Phthalocyanines (Pcs) and related macrocycles (azaporphyrinoids) are well-known artificial dyes in modern material chemistry. Several strategies for fine-tuning their optical/electrochemical/aromatic properties have been proposed. The diversity of Pcs enables novel functionalities that can assist in innovative approaches to tune and improve the properties of diverse material. Organic synthesis yields a wide array of organic molecules. Herein, the author describes two methods for developing controlled reactions in organic synthesis: controlled reactions to produce novel Pcs and controlled reactions using Pcs. In particular, the author proposes an “element-based” design strategy to obtain unique properties using a simple synthetic procedure. This strategy permits the fine-tuning of optical properties in the near-infrared (NIR) region (700–1000 nm). These innovations should create further opportunities for flexible applications of NIR light Nanotechnology ; Chemistry ; Organic molecules ; Organic synthesis ; Design elements and principles ; Combinatorial chemistry ; Molecule ; Computer science ; Organic chemistry ; Materials science ; Catalysis Porphyrin and Phthalocyanine Chemistry ; Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions
Authors: Ji Young Lee | Joon ho Park | Hyun S. Ahn | Byung‐Kwon Kim
Source: Current Opinion in Electrochemistry (article, 2022-09-11)
Field: Chemistry — Electrochemistry

Nanoelectrochemistry for single-droplet analysis and applications Electrochemistry ; Electrokinetic phenomena ; Redox ; Nanotechnology ; Particle (ecology) ; Materials science ; Electrode ; Chemical reaction ; Chemical physics ; Nanoparticle ; Chemistry ; Physical chemistry ; Organic chemistry Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electrochemical sensors and biosensors
Authors: Ran Shimoni | Zhuocheng Shi | Shahar Binyamin | Yang Yang | Itamar Liberman | Raya Ifraemov | Subhabrata Mukhopadhyay | Liwu Zhang | Idan Hod
Source: Angewandte Chemie (article, 2022-06-08)
Field: Chemistry — Inorganic Chemistry

Electrostatic Secondary‐Sphere Interactions That Facilitate Rapid and Selective Electrocatalytic CO<sub>2</sub> Reduction in a Fe‐Porphyrin‐Based Metal–Organic Framework Abstract Metal–organic frameworks (MOFs) are promising platforms for heterogeneous tethering of molecular CO 2 reduction electrocatalysts. Yet, to further understand electrocatalytic MOF systems, one also needs to consider their capability to fine‐tune the immediate chemical environment of the active site, and thus affect its overall catalytic operation. Here, we show that electrostatic secondary‐sphere functionalities enable substantial improvement of CO 2 ‐to‐CO conversion activity and selectivity. In situ Raman analysis reveal that immobilization of pendent positively‐charged groups adjacent to MOF‐residing Fe‐porphyrin catalysts, stabilize weakly‐bound CO intermediates, allowing their rapid release as catalytic products. Also, by varying the electrolyte's ionic strength, systematic regulation of electrostatic field magnitude was achieved, resulting in essentially 100 % CO selectivity. Thus, this concept provides a sensitive molecular‐handle that adjust heterogeneous electrocatalysis on demand. Porphyrin ; Electrocatalyst ; Selectivity ; Catalysis ; Electrolyte ; Chemistry ; Metal-organic framework ; Ionic bonding ; Electrochemistry ; Metal ; Ionic strength ; Nanotechnology ; Chemical engineering ; Electrode ; Combinatorial chemistry ; Materials science ; Photochemistry ; Organic chemistry ; Ion ; Physical chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; CO2 Reduction Techniques and Catalysts ; Covalent Organic Framework Applications
Authors: Hanne Petersen | Monika Ballmann | Norbert Krause | Ralf Weberskirch
Source: ChemCatChem (article, 2022-06-23)
Field: Chemistry — Organic Chemistry

Gold(I) NHC Catalysts Immobilized to Amphiphilic Block Copolymers: A Versatile Approach to Micellar Gold Catalysis in Water Abstract Fifteen gold(I)‐NHC‐functionalized amphiphilic block copolymers that differ in the type of linker (ethyl, pentyl, octyl and benzyl) that attaches the gold(I) NHC catalyst to the block copolymer backbone, as well as, the substitution pattern of the NHC ligand (i. e. mesityl, methyl, 2,6‐diisopropylphenyl and n ‐hexyl) were synthesized by a reversible addition and fragmentation transfer (RAFT) polymerization process. Micelle formation of the gold(I) NHC polymers was analyzed by electron microscopy and dynamic light scattering and revealed spherical and rod‐like particles from 12 to 96 nm. In the micellar, gold(I) catalyzed cycloisomerization of an allene to the corresponding dihydrofuran, linker flexibility and substitution pattern of the NHC‐ligand showed a strong effect on the catalytic activity. Best results were obtained were obtained for gold(I) NHC catalysts bound to the polymer backbone by pentyl linker whereas the rather stiff benzyl linker gave lowest catalyst conversion. Moreover, the polymer catalyst could be recycled in four consecutive runs and gave activities from 35 to 84 % in the fourth run and underscores the importance of fine tuning structural parameters to achieve high conversion under micellar reaction conditions. Catalysis ; Cycloisomerization ; Linker ; Copolymer ; Amphiphile ; Ligand (biochemistry) ; Micelle ; Polymer chemistry ; Chemistry ; Polymer ; Polymerization ; Chain transfer ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Radical polymerization ; Aqueous solution Catalytic Alkyne Reactions ; Synthetic Organic Chemistry Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Han‐Shu Xu | Shusheng Wu | Hui Zheng | Ruotong Yin | Yuanji Li | Xiaoxiong Wang | Kaibin Tang
Source: Topics in Current Chemistry (review, 2022-02-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Research Progress of FeSe-based Superconductors Containing Ammonia/Organic Molecules Intercalation Superconductivity ; Intercalation (chemistry) ; Chemistry ; Alkali metal ; Molecule ; Ammonia ; Layer (electronics) ; Chemical physics ; Alkaline earth metal ; Organic molecules ; Nanotechnology ; Condensed matter physics ; Inorganic chemistry ; Materials science ; Physics ; Organic chemistry Iron-based superconductors research ; Corporate Taxation and Avoidance ; Superconductivity in MgB2 and Alloys
Authors: Rafał J. Kopiasz | Natalia Kulbacka | Karolina Drężek | Rafał Podgórski | Ilona Łojszczyk | Jolanta Mierzejewska | Tomasz Ciach | Ewa Augustynowicz–Kopeć | Agnieszka Głogowska | Agnieszka Iwańska | Waldemar Tomaszewski | Dominik Jańczewski
Source: Macromolecular Bioscience (article, 2022-05-07)
Field: Chemistry — Organic Chemistry

Influence of PEG Subunit on the Biological Activity of Ionenes: Synthesis of Novel Polycations, Antimicrobial and Toxicity Studies An alarming increase of antibiotic resistance among pathogens creates an urgent need to develop new antimicrobial agents. Many reported polycations show high antimicrobial activity along with low hemolytic activity. Unfortunately, most of those molecules remain highly cytotoxic against various mammalian cells. In this work, a systematic study on the impact of triethylene glycol monomethyl ether side groups (short polyethylene glycol (PEG) analog) on antimicrobial, hemolytic, and cytotoxic properties of novel amphiphilic ionenes is presented. A detailed description of synthesis, leading to well-defined alternating polymers, which differ in structural elements responsible for hydrophilicity (PEG) and hydrophobicity (alkyl chain), is presented. Obtained results show that the PEG moiety and fine-tuned hydrophilic-lipophilic balance of ionenes synergistically lead to low cytotoxic, low hemolytic molecules with high activity against S. aureus, including methicillin-resistant strains (MRSA). Additionally, the results of mechanistic studies on bacterial cells and fluorescently labeled liposomes are also discussed. Antimicrobial ; Amphiphile ; Chemistry ; Polyethylene glycol ; PEG ratio ; Liposome ; Alkyl ; Moiety ; Cytotoxicity ; Combinatorial chemistry ; Biochemistry ; Polymer ; Stereochemistry ; Organic chemistry ; In vitro Antimicrobial agents and applications ; Antimicrobial Peptides and Activities ; Polydiacetylene-based materials and applications
Authors: Mengxia Shen | Weihang Hu | Guihua Yang | Qiang Wang | Chao Duan | Yonghao Ni
Source: Journal of Electroanalytical Chemistry (article, 2022-02-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

TEMPO-mediated oxidized cellulose nanofibers-Cd2+ derived hierarchically porous carbon aerogel for oxygen reduction electrocatalysis Aerogel ; Electrocatalyst ; Nanofiber ; Chemistry ; Chemical engineering ; Carbon fibers ; Cellulose ; Nanotechnology ; Carbon nanofiber ; Pyrolysis ; Electrochemistry ; Specific surface area ; Catalysis ; Nanomaterials ; Materials science ; Electrode ; Organic chemistry ; Composite material ; Composite number Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion ; Nanomaterials for catalytic reactions
Authors: Michael Kathan | Stefano Crespi | Axel Troncossi | Charlotte N. Stindt | Ryojun Toyoda | Ben L. Feringa
Source: Angewandte Chemie (article, 2022-06-20)
Field: Chemistry — Organic Chemistry

The Influence of Strain on the Rotation of an Artificial Molecular Motor Abstract In artificial small‐molecule machines, molecular motors can be used to perform work on coupled systems by applying a mechanical load—such as strain—that allows for energy transduction. Here, we report how ring strain influences the rotation of a rotary molecular motor. Bridging the two halves of the motor with alkyl tethers of varying sizes yields macrocycles that constrain the motor's movement. Increasing the ring size by two methylene increments increases the mobility of the motor stepwise and allows for fine‐tuning of strain in the system. Small macrocycles (8–14 methylene units) only undergo a photochemical E / Z isomerization. Larger macrocycles (16–22 methylene units) can perform a full rotational cycle, but thermal helix inversion is strongly dependent on the ring size. This study provides systematic and quantitative insight into the behavior of molecular motors under a mechanical load, paving the way for the development of complex coupled nanomachinery. Molecular motor ; Molecular machine ; Methylene ; Isomerization ; Strain (injury) ; Rotation (mathematics) ; Molecule ; Chemistry ; Materials science ; Chemical physics ; Nanotechnology ; Computer science ; Organic chemistry Supramolecular Chemistry and Complexes ; Magnetism in coordination complexes ; Advanced NMR Techniques and Applications
Authors: Xiaomin Yang | Kaijun Quan | Juanjuan Wang | Jianfei Liu | Bei Liu | Jia Chen | Ming Guan | Hongdeng Qiu
Source: Microporous and Mesoporous Materials (article, 2022-09-29)
Field: Materials Science — Materials Chemistry

Particle size and pore adjustment of dendritic mesoporous silica using different long alkyl-chain imidazolium ionic liquids as templates Alkyl ; Dispersity ; Ionic liquid ; Particle size ; Mesoporous silica ; Chemical engineering ; Mesoporous material ; Nanotechnology ; Chemistry ; Particle (ecology) ; Mesoscopic physics ; Materials science ; Organic chemistry ; Catalysis ; Physical chemistry ; Physics Mesoporous Materials and Catalysis ; Ionic liquids properties and applications ; Catalytic Processes in Materials Science
Authors: Alaa MA Osman | Alya A. Arabi
Source: ACS Omega (article, 2022-12-19)
Field: Chemistry — Organic Chemistry

Quantum and Classical Evaluations of Carboxylic Acid Bioisosteres: From Capped Moieties to a Drug Molecule Using the Quantum Theory of Atoms in Molecules, the average electron density (AED) tool was developed and employed to quantitatively evaluate the similarities between bioisosteric moieties in drug design. Bioisosteric replacements are valuable in drug molecules to fine-tune their pharmacokinetic and pharmacodynamic properties while maintaining their biological activity. This study was performed on non-classical bioisosteres of carboxylic acid. It was found that the AED of a given bioisostere is generally transferable, within less than 5% difference, irrespective of its environment. It was shown that the AED tool succeeds at depicting not only the similarities of bioisosteric groups but also at highlighting, as counter examples, the differences in non-bioisosteric groups. For the first time, the AED was used to evaluate bioisosterism in an FDA-approved drug molecule, furosemide, and in five analogues of this medicine. In one of the analogues, non-bioisosteric moieties were exchanged, and in four of the analogues, carboxylic acid was replaced with either furan or sulfonamide, and vice versa. It was also found that irrespective of the pH, the AED tool consistently reproduced experimental predictions. The distinct power of the AED tool in quantitatively and precisely measuring the similarity among bioisosteric groups is contrasted with the relatively ambiguous bioisosteric evaluations through the classical qualitative electrostatic potential (ESP) maps. The ESP maps were demonstrated to fail, even qualitatively, in depicting the similarities, in some cases. Bioisostere ; Carboxylic acid ; Chemistry ; Molecule ; Stereochemistry ; Sulfonamide ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Chemical synthesis Organic Chemistry Cycloaddition Reactions ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering
Authors: Vitaly V. Porsev | R. A. Évarestov
Source: Computational Materials Science (article, 2022-07-14)
Field: Chemistry — Organic Chemistry

Ab initio modeling of helical polyacetylenes: Peierls and Mott-Hubbard metal–insulator transitions Polyacetylene ; Condensed matter physics ; Antiferromagnetism ; Mott transition ; Hubbard model ; Mott insulator ; Metal–insulator transition ; Ab initio ; Physics ; Chemistry ; Quantum mechanics ; Doping ; Superconductivity Synthesis and Properties of Aromatic Compounds ; Advanced Chemical Physics Studies ; Advanced NMR Techniques and Applications
Authors: P. M. Kharade | J. V. Thombare | Shankar Dhasade | S. S. Deokar | D. J. Salunkhe | Mohaseen S. Tamboli | Santosh S. Patil
Source: Micro (article, 2022-09-19)
Field: Materials Science — Polymers and Plastics

Spongy-Network-like Polyaniline Thin Films as Electrodes for a Supercapacitor An easy and cost-effective route is demonstrated to grow spongy-network-like polyaniline (SpN-PANI) thin films on stainless steel (SS) by galvanostatic electrodeposition. Through X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, and scanning electron microscopy (SEM) characterizations, the physicochemical properties of the SpN-PANI thin films were fine-tuned for supercapacitor application. The hydrophilic nature of SpN-PANI thin films was examined by using contact angle measurements. Next, the capacitive behavior of the SpN-PANI thin film was assessed by using cyclic voltammetry (CV), galvanostatic charging-discharging (GCD), and electrochemical impedance spectroscopy (EIS). Specifically, these results show that SpN-PANI thin films can exhibit a maximum specific capacitance of 580 F.g−1 at a scan rate of 5 mV.s−1 in a 0.5 M Na2SO4 electrolyte solution, as well as superior cycling stability (84% capacity retention after 1000 cycles). Thus, the strategy presented here can be applicable to produce a SpN-PANI-based thin film which has prospects as an active electrode material for supercapacitor devices. Cyclic voltammetry ; Polyaniline ; Horizontal scan rate ; Materials science ; Supercapacitor ; Thin film ; Fourier transform infrared spectroscopy ; Dielectric spectroscopy ; Scanning electron microscope ; Electrode ; Capacitance ; Electrolyte ; Chemical engineering ; Electrochemistry ; Analytical Chemistry (journal) ; Nanotechnology ; Composite material ; Chemistry ; Polymer ; Chromatography Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Advanced Sensor and Energy Harvesting Materials
Authors: Yakai Gao | Xiaochao Xian | Yi Bi | Xiaocong Liu | Yang Liu | Lichun Dong | Shuo Zhao
Source: Journal of Catalysis (article, 2022-06-20)
Field: Chemistry — Inorganic Chemistry

Quantitative analysis of framework Al at channel intersections of HZSM-5 zeolite by toluene adsorption–desorption Toluene ; Chemistry ; Zeolite ; Adsorption ; Desorption ; Molecule ; Stoichiometry ; Catalysis ; Inorganic chemistry ; Analytical Chemistry (journal) ; Chemical engineering ; Physical chemistry ; Organic chemistry Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalytic Processes in Materials Science
Authors: Miroslav Hennel | Ladislav Galdun | R. Varga
Source: Journal of Magnetism and Magnetic Materials (article, 2022-06-25)
Field: Materials Science — Materials Chemistry

Analysis of magnetocaloric effect in NiFeGa-based glass-coated microwires Materials science ; Magnetic refrigeration ; Condensed matter physics ; Composite material ; Magnetization ; Magnetic field ; Physics Shape Memory Alloy Transformations ; Magnetic and transport properties of perovskites and related materials ; Heusler alloys: electronic and magnetic properties
Authors: Davide Marin | Michał Bartkowski | Slavko Kralj | Beatrice Rosetti | Paola D’Andrea | Simone Adorinni | Silvia Marchesan | Silvia Giordani
Source: Nanomaterials (article, 2022-12-30)
Field: Materials Science — Biomaterials

Supramolecular Hydrogels from a Tripeptide and Carbon Nano-Onions for Biological Applications Nanocomposite hydrogels have attracted researchers' attention in recent years to achieve superior performances in a variety of materials applications. In this work, we describe the outcome of three different strategies to combine a self-assembling tripeptide and carbon nano-onions (CNOs), through covalent and non-covalent approaches, into supramolecular and nanostructured hydrogels. Importantly, the tripeptide coated the nano-onions and extended their aqueous dispersions' stability by several hours. Furthermore, CNOs could be loaded in the tripeptide hydrogels at the highest level ever reported for nanocarbons, indicating high compatibility between the components. The materials were formed in phosphate-buffered solutions, thus paving the way for biological applications, and were characterized by several spectroscopic, microscopic, thermogravimetric, and rheological techniques. In vitro experiments demonstrated excellent cytocompatibility. Self-healing hydrogels ; Tripeptide ; Supramolecular chemistry ; Nanotechnology ; Materials science ; Biocompatibility ; Nanocomposite ; Covalent bond ; Thermogravimetric analysis ; Nano- ; Chemical engineering ; Polymer chemistry ; Chemistry ; Organic chemistry ; Molecule ; Peptide ; Composite material Supramolecular Self-Assembly in Materials ; Graphene and Nanomaterials Applications ; Hydrogels: synthesis, properties, applications
Authors: В. А. Бурилов | Dmitriy D Radaev | Elza D. Sultanova | Diana Mironova | Daria P Duglav | Vladimir G. Evtugyn | S. Е. Solovieva | И. С. Антипин
Source: Nanomaterials (article, 2022-11-21)
Field: Chemistry — Organic Chemistry

Novel PEPPSI-Type NHC Pd(II) Metallosurfactants on the Base of 1H-Imidazole-4,5-dicarboxylic Acid: Synthesis and Catalysis in Water–Organic Media Carrying out organic reactions in water has attracted much attention. Catalytic reactions in water with metallosurfactants, which have both a metallocenter and the surface activity necessary for solubilizing hydrophobic reagents, are of great demand. Herein we proposed new approach to the synthesis of NHC PEPPSI metallosurfactants based on the sequential functionalization of imidazole 4,5-dicarboxylic acid with hydrophilic oligoethylene glycol and lipophilic alkyl fragments. Complexes of different lipophilicity were obtained, and their catalytic activity was studied in model reduction and Suzuki-Miyaura reactions. A comparison was made with the commercial PEPPSI-type catalytic systems designed by Organ. It was found that the reduction reaction in an aqueous solution of the metallosurfactant with the tetradecyl lipophilic fragment was three times more active than the commercially available PEPPSI complexes, which was associated with the formation of stable monodisperse aggregates detected by DLS and TEM. Imidazole ; Catalysis ; Chemistry ; Base (topology) ; Organic chemistry ; Polymer chemistry ; Medicinal chemistry ; Mathematics Nanomaterials for catalytic reactions ; Catalytic Cross-Coupling Reactions ; Multicomponent Synthesis of Heterocycles
Authors: Xiurong Zhu | Lousia J. Hope-Weeks | Yi Yu | Jvjun Yuan | Xianke Zhang | Huajun Yu | Jiajun Liu | Xiaofen Li | Xianghua Zeng
Source: RSC Advances (article, 2022-01-01)
Field: Chemistry — Spectroscopy

Effect of concentration of glycidol on the properties of resorcinol-formaldehyde aerogels and carbon aerogels By using glycidol as a catalyst, high porosity, low-density resorcinol (R) and formaldehyde (F) aerogels and carbon aerogels (CAs) were synthesized <i>via</i> a sol-gel method. The effect of glycidol and water on the color, density, morphology, textual characteristics and adsorption properties of the resultant RF aerogels and CAs were investigated in detail. The results revealed that the properties of RF aerogels and CAs can be controlled by adjusting the amount of glycidol and water. The resultant RF aerogels and CAs were porous materials, the minimum densities of RF aerogels and CAs were 96 and 110 mg cm<sup>-3</sup> respectively while the maximum specific surface areas of RF aerogels and CAs were 290 and 597 m<sup>2</sup> g<sup>-1</sup>. The maximum adsorption capacity of CAs was about 125 mg g<sup>-1</sup> on Rhodamine B, which was higher than that of some reported CAs catalyzed by base and acid catalysts. The sol-gel mechanisms of RF aerogels and CAs can be attributed to the opening of the epoxy group of glycidol in the mixture of R and F. Glycidol ; Resorcinol ; Aerogel ; Adsorption ; Catalysis ; Materials science ; Chemical engineering ; Carbon fibers ; Formaldehyde ; Rhodamine B ; Sulfuric acid ; Porosity ; Nuclear chemistry ; Chemistry ; Organic chemistry ; Composite material ; Composite number ; Metallurgy Aerogels and thermal insulation ; Advanced Sensor and Energy Harvesting Materials
Authors: Huda Alfannakh
Source: Advances in Materials Science and Engineering (article, 2022-07-14)
Field: Materials Science — Polymers and Plastics

Impedance Spectroscopy, AC Conductivity, and Conduction Mechanism of Iron(II) Chloride/Polyvinyl Alcohol/Polyvinylpyrrolidone Polymer Blend Polymer blend electrolytes have been prepared using the casting technique. The electrolyte is composed of two polymers polyvinyl alcohol (PVA)/polyvinylpyrrolidone (PVP)) with a fixed ratio (50 : 50) loaded with varied ratios of FeCl2 (0.5, 1, and 2 wt.%). The impedance analysis indicates that the AC conductivity increased as the temperature was following the power law. Nyquist plots for pure and blend composite samples present depressed semicircles at all temperatures. The conduction mechanism of the pure blend sample was based on a hopping mechanism, whereas the ionic conduction was applied to the blend composite sample. The activation energy for blend and blend composite samples was determined, and the two activation regions appeared for blend electrolyte samples. The results indicate a significant improvement in the electrical behavior of the polymeric blend (PVA/PVP) by adding a small weight percentage of FeCl2 salt to the blend samples. Materials science ; Polyvinylpyrrolidone ; Polyvinyl alcohol ; Electrolyte ; Polyvinyl chloride ; Ionic conductivity ; Dielectric spectroscopy ; Polymer blend ; Conductivity ; Polymer ; Composite number ; Activation energy ; Chemical engineering ; Composite material ; Polymer chemistry ; Electrochemistry ; Organic chemistry ; Chemistry ; Electrode ; Copolymer Conducting polymers and applications ; Polymer Nanocomposite Synthesis and Irradiation ; Polymer Science and PVC