jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Chuan-Gao Zhu | Beihang Ding | Shengyu Dai
Source: Journal of Organometallic Chemistry (article, 2023-08-13)
Field: Chemistry — Organic Chemistry

Synthesis of branched polyethylene waxes using benzocycloalkyl pyridine-imine Ni(II) catalysts with dibenzosuberyl group Chemistry ; Substituent ; Polyethylene ; Imine ; Polymer chemistry ; Polymerization ; Pyridine ; Aryl ; Wax ; Chain transfer ; Ethylene ; Stereospecificity ; Organic chemistry ; Catalysis ; Radical polymerization ; Polymer ; Alkyl Organometallic Complex Synthesis and Catalysis ; Synthetic Organic Chemistry Methods ; Advanced Polymer Synthesis and Characterization
Authors: Francesco Dalena | Andreas Puškarić | Ivana Landripet | Tatjana Antonić Jelić | Sanja Bosnar | Glorija Medak | Alessia Marino | G. Giordano | Josip Bronić | Massimo Migliori
Source: Molecular Catalysis (article, 2023-05-08)
Field: Chemistry — Inorganic Chemistry

Combining hierarchization and Mg2+ ions insertion in ZSM-5: acidity-modulation effect on MTO reaction Zeolite ; Chemistry ; Catalysis ; Acid strength ; Methanol ; Calcination ; Coke ; ZSM-5 ; Inorganic chemistry ; Selectivity ; Crystallinity ; Isomerization ; Organic chemistry Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies
Authors: Dhanya Karipal Padinjare Veedu | Luke A. Connal | Lara R. Malins
Source: Organic Letters (article, 2023-05-15)
Field: Chemistry — Organic Chemistry

Fine-Tuning Electroauxiliary-Mediated Peptide Modifications Using Second-Generation Electroactive Amino Acids Arylthioether functional groups serve as effective electroauxiliaries for tunable oxidations. Herein, we disclose the synthesis of second-generation glutamine building blocks bearing 2,4-dimethoxythiophenyl and 2,4-dichlorothiophenyl-derived electroauxiliaries. These building blocks improve SPPS efficiency and enable fine-tuning of the electrochemical window for selective anodic oxidation reactions in comparison to first-generation 4-methoxythiophenyl- and 4-nitrothiophenyl-substituted variants. Installation onto a segment of involucrin, a protein component of human skin, emphasizes the practical application of the new building blocks for iterative functionalizations. Chemistry ; Combinatorial chemistry ; Electrochemistry ; Involucrin ; Glutamine ; Component (thermodynamics) ; Amino acid ; Electrode ; Nanotechnology ; Biochemistry ; Materials science Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Advanced Chemical Sensor Technologies
Authors: Ulrike Kraft | Mark Nikolka | Ging‐Ji Nathan Wang | Yeongin Kim | Raphael Pfattner | Maryam Alsufyani | Iain McCulloch | Boris Murmann | Zhenan Bao
Source: Journal of Physics Materials (article, 2023-03-02)
Field: Materials Science — Polymers and Plastics

Low-voltage polymer transistors on hydrophobic dielectrics and surfaces Abstract A set of unique features, including large-area solution processing on flexible and stretchable substrates, make polymer semiconductors a promising material choice for a range of state-of-the-art applications in electronics, optoelectronics and sensing. Yet, an inherent weakness of polymer semiconductors remains their low dielectric constants, increasing their susceptibility toward unscreened dipoles. These dipoles are particularly prevalent at polymer-dielectric interfaces with high- k dielectrics, which are essential for the operation of devices such as low-voltage field-effect transistors. This shortcoming can be addressed by using self-assembled monolayers (SAMs) to passivate surfaces that impact charge transport. However, SAM-treatment also increases the hydrophobicity of surfaces and therefore poses a challenge for subsequent solution processing steps and complex packaging of devices. Here, we report low-voltage polymer transistors processed by spin coating of the polymer semiconductors on highly hydrophobic SAM-treated aluminum and hafnium oxide dielectrics (contact angles &gt;100) through fine-tuning of the interfacial tension at the polymer-dielectric interface. This approach enables the processing and detailed characterization of near-amorphous (indacenodithiophene- co benzothiadiazole) as well as semicrystalline ( poly(2,5-bis(2-octyldodecyl)-3,6-di(thiophen-2-yl)diketopyrrolo[3,4-c]pyrrole-1,4-dione-alt-thieno[3,2-b]thiophen )) polymer semiconductors. We demonstrate polymer transistors that exhibit high on-currents and field-independent, charge carrier mobilities of 0.8 cm 2 V −1 s −1 at low operating voltages (&lt;3 V). Materials science ; Dielectric ; Semiconductor ; Optoelectronics ; Transistor ; Polymer ; Monolayer ; Field-effect transistor ; Nanotechnology ; Voltage ; Electrical engineering ; Composite material Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Sensor and Energy Harvesting Materials
Authors: Maria Anzengruber | Lisa Marie Nepustil | Fatlinda Kurtaj | Ammar Tahir | Katharina Skoll | Haider Sami | Michael Wirth | Franz Gabor
Source: Pharmaceutics (article, 2023-05-04)
Field: Materials Science — Biomaterials

A Versatile Brij-Linker for One-Step Preparation of Targeted Nanoparticles <b>Background</b>: Most frequently the functionalization of nanoparticles is hampered by time-consuming, sometimes harsh conjugation and purification procedures causing premature drug release and/or degradation. A strategy to circumvent multi-step protocols is to synthesize building blocks with different functionalities and to use mixtures thereof for nanoparticle preparation in one step. <b>Methods</b>: BrijS20 was converted into an amine derivative via a carbamate linkage. The Brij-amine readily reacts with pre-activated carboxyl-containing ligands such as folic acid. The structures of the building blocks were confirmed by different spectroscopic methods and their utility was assessed by one-step preparation and characterization of nanoparticles applying PLGA as a matrix polymer. <b>Results</b>: Nanoparticles were about 200 nm in diameter independent of the composition. Experiments with human folate expressing single cells and monolayer revealed that the nanoparticle building block Brij mediates a "stealth" effect and the Brij-amine-folate a "targeting" effect. As compared to plain nanoparticles, the stealth effect decreased the cell interaction by 13%, but the targeting effect increased the cell interaction by 45% in the monolayer. Moreover, the targeting ligand density and thus the cell association of the nanoparticles is easily fine-tuned by selection of the initial ratio of the building blocks. <b>Conclusions</b>: This strategy might be a first step towards the one-step preparation of nanoparticles with tailored functionalities. Relying on a non-ionic surfactant is a versatile approach as it might be extended to other hydrophobic matrix polymers and promising targeting ligands from the biotech pipeline. Nanoparticle ; Linker ; Chemistry ; Combinatorial chemistry ; Amine gas treating ; Polymer ; Surface modification ; Ligand (biochemistry) ; Nanotechnology ; Materials science ; Organic chemistry ; Biochemistry ; Computer science Nanoparticle-Based Drug Delivery ; Advanced Drug Delivery Systems ; RNA Interference and Gene Delivery
Authors: Karolina Cichoń | Irena Bąk-Sypień | Małgorzata Baśko | Bartłomiej Kost
Source: Macromolecules (article, 2023-08-16)
Field: Materials Science — Biomaterials

Synthesis and Characterization of Functionalized Polylactides Containing Acetal Units New functionalized lactide copolymers containing acetal units were prepared for the first time in a controlled manner that enabled the regulation of the number of reactive groups introduced into the polyester chain. The presence of functional groups in the copolymer backbone provided chemical modification sites, and the nature of the acetal unit affected the material degradability. First, paraformaldehyde was reacted with selected diols containing reactive pendant groups (3-allyloxypropane-1,2-diol and 3-chloropropane-1,2-diol), which was catalyzed by <i>p</i>-toluenesulfonic acid, to synthesize new cyclic acetals with different functionalities (allyl- or chloro-). In addition, using butane-1,4-diol, a nonfunctionalized seven-membered cyclic acetal (dioxepane) was obtained for comparative studies. In the next step, the prepared cyclic acetals were used for cationic copolymerization with lactide in the presence of glycol as an initiator and triflic acid as a catalyst. Different temperatures (-15, 2, and 30 °C) and copolymerization times (24, 48, 72, and 192 h) were investigated to produce copolyesters with variable contents of acetal units in the range of 5-27%. The copolymers' structure and molar masses were carefully investigated using <sup>1</sup>H, <sup>13</sup>C NMR, 2D NMR, and size-exclusion chromatography. Moreover, the ability of functionalized copolymers to perform post modifications was also proven by the reaction with sodium azide and propanethiol. Finally, we speculate that structurally diverse groups can be attached to the copolyester chain, fine-tuning the on-demand properties, which could rapidly expand the library of polylactide-based materials. Acetal ; Copolymer ; Cationic polymerization ; Polymer chemistry ; Chemistry ; Polyester ; Diol ; Copolyester ; Paraformaldehyde ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Advanced Polymer Synthesis and Characterization
Authors: Haoguo Yue | Mengqi Guo | Shouli Ming | Hongmei Du | Jinsheng Zhao | Junhong Zhang
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2023-12-26)
Field: Materials Science — Polymers and Plastics

Fine-tuning the color hue of the solution-processable electrochromic copolymers based on the diketopyrrolopyrrole, benzodithiophene and dithienosilole units Electrochromism ; Materials science ; Polymer ; Copolymer ; Monomer ; Chemical engineering ; Ternary operation ; Acceptor ; Conjugated system ; Side chain ; Chemistry ; Composite material ; Electrode ; Physical chemistry ; Computer science Conducting polymers and applications ; Transition Metal Oxide Nanomaterials ; Polydiacetylene-based materials and applications
Authors: Jian‐Peng Han | Ya‐Nan Yang | Chang‐Sen Zhao | Ying‐Hui Qian | Qiang Niu | Zheng‐Hong Luo | Yin‐Ning Zhou
Source: The Canadian Journal of Chemical Engineering (article, 2023-01-06)
Field: Materials Science — Polymers and Plastics

<i>In‐silico</i> vinyl chloride suspension polymerization: Kinetic modelling, thermal runaway prediction, and prevention Abstract In the present study, a combined kinetic and heat transfer model was developed to study the kinetics and predict thermal runaway of vinyl chloride (VC) suspension polymerization. Reactor temperature, monomer conversion, mole of initiator, radical concentrations in the two phases (i.e., VC‐rich phase and PVC‐rich phase), and average molecular properties were mapped during non‐isothermal processes. Meanwhile, the risk of thermal runaway was evaluated using S–Z (divergence) and H–J criteria. Simulation results show that a lower jacket temperature T j and a larger heat transfer coefficient U are able to postpone or even avoid the risk of thermal runaway. Both of the criteria serve well for the prediction of thermal runaway during non‐isothermal processes. To prevent the occurrence of thermal runaway to the greatest extent, model‐based design of strategies for an isothermal polymerization process was done. Specifically, either jacket temperature T j or heat transfer coefficient U can be fine‐tuned to maintain a 50°C isothermal process. Thermal runaway ; Vinyl chloride ; Isothermal process ; Polymerization ; Thermodynamics ; Suspension polymerization ; Materials science ; Suspension (topology) ; Monomer ; Thermal ; Heat transfer ; Heat transfer coefficient ; Polymer chemistry ; Chemical engineering ; Chemistry ; Polymer ; Composite material ; Copolymer ; Engineering Polymer Science and PVC ; Thermal and Kinetic Analysis ; Advanced Polymer Synthesis and Characterization
Authors: Qiaoqiao Zhang | Yong Wang | Yu Ge | Qi Liu | Jian‐Ping Lang
Source: Inorganic Chemistry (article, 2023-11-08)
Field: Chemistry — Inorganic Chemistry

Regulation of Crystal Structures and Solid-State Photoreactivity of Diolefin Coordination Polymers by Carboxylate Ligands Olefinic coordination polymers (CPs) have recently drawn more attention, owing to the many possibilities in conformational conversions and photochemical reactivity that olefin molecules offer. In the presence of different carboxylic acids, we utilize one diolefin ligand 4,4'-((1E,1'E)-(2,5-dimethoxyl-1,4-phenylene)bis(ethene-2,1-diyl))dipyridine (OCH<sub>3</sub>-bpeb) and Cd(II) to assemble six different crystalline CPs (<b>1</b>-<b>6</b>). By fine-tuning the substituent size, carboxyl group number, and geometrical configuration of carboxylate ligands, these diolefin CPs show quite different crystal architecture models, from one-dimensional intersecting stacking to one-dimensional parallel stacking to three-dimensional interpenetrated structure. Of these, four kinds of CPs (<b>1</b>, <b>2</b>, <b>5</b>, and <b>6</b>) are demonstrated to be photoreactive for [2 + 2] cycloaddition reactions, as confirmed by proton nuclear magnetic resonance and single-crystal X-ray diffraction. Both <b>2</b> and <b>5</b> can be dimerized into different cyclobutane products in a single-crystal-to-single-crystal manner under visible light, and remarkably, the photocycloaddition reaction of <b>5</b> involves a rare phase transition with structural symmetry enhancement from <i>P</i><sub>1̅</sub> to <i>P</i>2<i>/n</i>. This work demonstrates the power of carboxylate ligands in tuning single crystal structures and photocycloaddition reactions of CPs, which provides important references for the further exploration of other physicochemical properties of functionalized olefin-containing complexes. Chemistry ; Carboxylate ; Stacking ; Ligand (biochemistry) ; Substituent ; Crystal structure ; Crystallography ; Olefin fiber ; Reactivity (psychology) ; Molecule ; Single crystal ; Cycloaddition ; Stereochemistry ; Polymer ; Catalysis ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Metal complexes synthesis and properties ; Crystallography and molecular interactions
Authors: Daria V. Berdnikova | Ekaterina Y. Chernikova
Source: ChemPhotoChem (article, 2023-09-01)
Field: Chemistry — Organic Chemistry

Fluorescence and Phosphorescence Energy Transfer in Cucurbituril‐Based Supramolecular Systems Abstract Supramolecular systems demonstrating resonance energy transfer have recently became a topical area on the borderline of supramolecular chemistry, photochemistry, photophysics and biology. The modularity of supramolecular interactions is a prerequisite for fine tuning of optical properties, which is difficult to achieve by other means. As a component of such systems, cucurbit[n]uril (CB[n]) macrocycles can play a wide spectrum of roles from anchoring of FRET pairs and modulation of the optical output to providing biocompatibility of FRET stains for cell imaging. The aim of this Review is to outline the development of the CB[n]‐based systems with fluorescence (FRET) and phosphorescence (TS‐FRET) energy transfer and to highlight achievements, challenges and perspectives of this fascinating combination of a classical photophysical process and a classical supramolecular host. Particular attention in this Review is given to the current and potential applications of the reviewed systems. Förster resonance energy transfer ; Supramolecular chemistry ; Cucurbituril ; Phosphorescence ; Energy transfer ; Fluorescence ; Nanotechnology ; Modularity (biology) ; Cyanine ; Chemistry ; Photochemistry ; Materials science ; Molecule ; Chemical physics ; Biology ; Physics ; Organic chemistry ; Optics Supramolecular Chemistry and Complexes ; Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection
Authors: Varatharaja Nallathambi | Lalith Kumar Bhaskar | Di Wang | А. А. Набережнов | S.V. Sumnikov | Emanuel Ionescu | Ravi Kumar
Source: Journal of the European Ceramic Society (article, 2023-03-09)
Field: Materials Science — Materials Chemistry

Tuning the mechanical and thermal properties of (MgNiCoCuZn)O by intelligent control of cooling rates Materials science ; Nucleation ; Thermal expansion ; Modulus ; Fracture toughness ; Composite material ; Thermal conductivity ; Thermal ; Toughness ; Phase (matter) ; Oxide ; Thermodynamics ; Matrix (chemical analysis) ; Chemical engineering ; Metallurgy ; Chemistry Thermal Expansion and Ionic Conductivity ; High Entropy Alloys Studies ; Magnesium Oxide Properties and Applications
Authors: Wei Shi | Chao Jiang | Zeshuo Meng | Jian Xu | Shulong Wang | Haoshan Nan | Yutong Zhao | Shansheng Yu | Xiaoying Hu | Hongwei Tian
Source: Journal of Alloys and Compounds (article, 2023-05-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Novel Co-doped nickel hydroxyfluorides with rapid electron transfer for high-performance supercapacitors Supercapacitor ; Current density ; Electrode ; Nickel ; Electrochemistry ; Materials science ; Doping ; Power density ; Exchange current density ; Redox ; Transition metal ; Electron transfer ; Capacitance ; Chemical engineering ; Analytical Chemistry (journal) ; Chemistry ; Optoelectronics ; Physical chemistry ; Metallurgy ; Thermodynamics ; Catalysis Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion
Authors: Jiří Schulz | Jakub Antala | David Rezazgui | Ivana Cı́sařová | Petr Štěpnička
Source: Inorganic Chemistry (article, 2023-08-10)
Field: Chemistry — Inorganic Chemistry

Synthesis, Structure, Reactivity, and Intramolecular Donor–Acceptor Interactions in a Phosphinoferrocene Stibine and Its Corresponding Phosphine Chalcogenides and Stiboranes Ferrocene-based phosphines equipped with additional functional groups are versatile ligands for coordination chemistry and catalysis. This contribution describes a new compound of this type, combining phosphine and stibine groups at the ferrocene backbone, viz. 1-(diphenylphosphino)-1'-(diphenylstibino)ferrocene (<b>1</b>). Phosphinostibine <b>1</b> and the corresponding P-chalcogenide derivatives Ph<sub>2</sub>P(E)fcSbPh<sub>2</sub> (<b>1E</b>, fc = ferrocene-1,1'-diyl, E = O, S, Se) were synthesized and further converted to the corresponding stiboranes Ph<sub>2</sub>P(E)fcSb(O<sub>2</sub>C<sub>6</sub>Cl<sub>4</sub>)Ph<sub>2</sub> (<b>6</b> and <b>6E</b>) by oxidation with <i>o</i>-chloranil. All compounds were characterized by spectroscopic methods, X-ray diffraction analysis, cyclic voltammetry, and theoretical methods. Both NMR spectroscopy and DFT calculations confirmed the presence of P → Sb and P═O → Sb donor-acceptor interactions in <b>6</b> and <b>6O</b>, triggered by the oxidation of the stibine moiety into Lewis acidic stiborane. The corresponding interactions in <b>6S</b> and <b>6Se</b> were of the same type but significantly weaker. A coordination study with AuCl as the model metal fragment revealed that the phosphine group acts as the "primary" coordination site, in line with its higher basicity. The obtained Au(I) complexes were applied as catalysts in the Au-catalyzed cyclization of <i>N</i>-propargylbenzamide and in the oxidative [2 + 2 + 1] cyclization of ethynylbenzene with acetonitrile and pyridine <i>N</i>-oxides. The catalytic results showed that the stibine complexes had worse catalytic performance than their phosphine counterparts, most likely due to the formation of weaker coordination bonds and hence poorer stabilization of the active metal species. Nevertheless, the stibine moiety could be used to fine-tune the properties of the ligated metal center by changing the oxidation state or substituents at the "remote" Sb atom. Stibine ; Chemistry ; Ferrocene ; Phosphine ; Moiety ; Diphosphines ; Reactivity (psychology) ; Medicinal chemistry ; Organometallic chemistry ; Coordination complex ; Catalysis ; Intramolecular force ; Photochemistry ; Stereochemistry ; Arsine ; Metal ; Organic chemistry ; Physical chemistry ; Electrochemistry Synthesis and characterization of novel inorganic/organometallic compounds ; Ferrocene Chemistry and Applications ; Organometallic Complex Synthesis and Catalysis
Authors: Rajagopalan Krishnan | Eduard Madirov | Dmitry Busko | Ian A. Howard | Bryce S. Richards | H.C. Swart | Andrey Turshatov
Source: ACS Applied Materials & Interfaces (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

High Quantum Yield Shortwave Infrared Luminescent Tracers for Improved Sorting of Plastic Waste More complete recycling of plastic waste is possible only if new technologies that go beyond state-of-the-art near-infrared (NIR) sorting are developed. For example, tracer-based sorting is a new technology that explores the upconversion or down-shift luminescence of special tracers based on inorganic materials codoped with lanthanide ions. Specifically, down-shift tracers emit in the shortwave infrared (SWIR) spectral range and can be detected using a SWIR camera preinstalled in a state-of-the-art sorting machine for NIR sorting. In this study, we synthesized a very efficient SWIR tracer by codoping Li<sub>3</sub>Ba<sub>2</sub>Gd<sub>3</sub> (MoO<sub>4</sub>)<sub>8</sub> with Yb<sup>3+</sup> and Er<sup>3+</sup>, where Yb<sup>3+</sup> is a synthesizer ion (excited near 976 nm) and Er<sup>3+</sup> emits near 1550 nm. Fine-tuning of the doping concentration resulted in a tracer (Li<sub>3</sub>Ba<sub>2</sub>Gd<sub>(3-<i>x-y</i>)</sub>(MoO<sub>4</sub>)<sub>8</sub>:<i>x</i>Yb<sup>3+</sup>, yEr<sup>3+</sup>, where <i>x</i> = 0.2 and <i>y</i> = 0.4) with a high photoluminescence quantum yield for 1550 nm emission of 70% (using 976 nm excitation). This tracer was used to mark plastic objects. When the object was illuminated by a halogen lamp and a 976 nm laser, the three parts could be easily distinguished based on reflectance and luminescence spectra in the SWIR range: a plastic bottle made of polyethylene terephthalate, a bottle cap made of high-density polyethylene, and a label made of the tracer Li<sub>3</sub>Ba<sub>2</sub>Gd<sub>3</sub>(MoO<sub>4</sub>)<sub>8</sub>:Yb<sup>3+</sup>, Er<sup>3+</sup>. Importantly, the use of the tracer in sorting may require only the installation of a 976 nm laser in a state-of-the-art NIR sorting system. Materials science ; Luminescence ; Quantum yield ; Polyethylene terephthalate ; Photon upconversion ; Photoluminescence ; Optoelectronics ; Infrared ; TRACER ; Optics ; Analytical Chemistry (journal) ; Fluorescence ; Chemistry ; Composite material ; Environmental chemistry Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; Advanced Chemical Sensor Technologies