jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Brech Aikman | Riccardo Bonsignore | Ben Woods | Daniel Doellerer | Riccardo Scotti | Claudia Schmidt | Alexandra A. Heidecker | Alexander Pöthig | Edward J. Sayers | Arwyn T. Jones | Angela Casini
Source: Dalton Transactions (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Highly-fluorescent BODIPY-functionalised metallacages as drug delivery systems: synthesis, characterisation and cellular accumulation studies With the aim of designing new metallosupramolecular architectures for drug delivery, research has focused on porous 3-dimensional (3D)-metallacages able to encapsulate cytotoxic agents protecting them from metabolism while targeting them to cancer sites. Here, two self-assembled [Pd<sub>2</sub>L<sub>4</sub>]<sup>4+</sup> cages (CG1 and CG2) featuring 3,5-bis(3-ethynylpyridine)phenyl ligands (L) <i>exo</i>-functionalised with dipyrromethene (BODIPY) groups have been synthesised and characterised by different methods, including NMR spectroscopy and mass spectrometry. <sup>1</sup>H NMR spectroscopy studies shows that the cages are able to encapsulate the anticancer drug cisplatin in their hydrophobic cavity, as evidenced by electrostatic potential (ESP) analysis based on XRD studies. The stability of the cages in an aqueous environment, and in the presence of the intracellular reducing agent glutathione, has been confirmed by UV-visible absorption spectroscopy. The luminescence properties of the cages enabled the investigation of their cellular uptake and intracellular localisation in human cancer cells by confocal laser scanning microscopy. In melanoma A375 cells, cage CG1 is taken up <i>via</i> active transport and endocytic trafficking studies show little evidence of transport through the early endosome while the cages accumulated in melanosomes rather than lysosomes. The antiproliferative activity of the lead cage was investigated in A375 together with two breast cancer cell lines, SK-BR-3 and MCF7. While the cage <i>per se</i> is non-cytotoxic, very different antiproliferative effects with respect to free cisplatin were evidenced for the [(cisplatin)<sub>2</sub>⊂CG1·BF4] complex in the various cell lines, which correlate with its different intracellular localisation profiles. The obtained preliminary results provide a new hypothesis on how the subcellular localisation of the cage affects the cisplatin intracellular release. Intracellular ; Chemistry ; BODIPY ; Cancer cell ; Drug delivery ; Biophysics ; Confocal microscopy ; Cytotoxicity ; Combinatorial chemistry ; Biochemistry ; Fluorescence ; Cancer ; Organic chemistry ; In vitro ; Cell biology ; Biology Supramolecular Chemistry and Complexes ; Advanced biosensing and bioanalysis techniques ; Supramolecular Self-Assembly in Materials
Authors: Fabián Andrés Garzón-Posse | Yovanny Quevedo‐Acosta | Diego Gamba‐Sánchez
Source: Journal of Chemical Education (article, 2022-05-23)
Field: Chemistry — Physical and Theoretical Chemistry

Paracetamol Synthesis for Active Learning of Amide Functional Groups in Undergraduate Chemistry Laboratories Three different experiments that allow the synthesis of the drug paracetamol are described; such experiments were designed for their implementation in undergraduate organic chemistry courses, considering the medical and economic importance of paracetamol. The experience wants to show the students some “real world” applications of organic synthesis techniques. The methods are based not only on the classical nucleophilic acyl substitution reaction but also on exploring innovative methodologies which expand the understanding of the reactivity of several organic functional groups, such as direct amidation of carboxylic acids under microwave heating and a transamidation reaction catalyzed by iron salts. The experiments allow students to obtain a compound of high interest and explore different synthesis, purification, and identification approaches. They work with molecules of biological significance and use various functional groups and organic synthesis techniques, including reflux heating, microwave heating, thin-layer and flash column chromatography, and IR and NMR spectroscopy. These experiments create a context in which it is possible to discuss various chemical concepts related to the reactivity of several functional groups. This is also to learn and illustrate the role of a catalyst and solid support in chemical processes. Chemistry ; Amide ; Mathematics education ; Combinatorial chemistry ; Organic chemistry ; Psychology Various Chemistry Research Topics ; Chemical Synthesis and Analysis ; Computational Drug Discovery Methods
Authors: Abdelrahman Y. Sherif | Gamaleldin I. Harisa | Fars K. Alanazi | Fahd A. Nasr | Ali S. Alqahtani
Source: AAPS PharmSciTech (article, 2022-07-01)
Field: Materials Science — Biomaterials

Engineered Nanoscale Lipid-Based Formulation as Potential Enhancer of Gefitinib Lymphatic Delivery: Cytotoxicity and Apoptotic Studies Against the A549 Cell Line Cytotoxicity ; Chemistry ; Drug delivery ; Zeta potential ; In vitro ; Apoptosis ; Biophysics ; Pharmacology ; Nanotechnology ; Nanoparticle ; Biochemistry ; Materials science ; Medicine ; Biology ; Organic chemistry Nanoparticle-Based Drug Delivery ; Toxin Mechanisms and Immunotoxins ; Microbial Inactivation Methods
Authors: Ying Li | Wang Guo-zhong | Guo Gen-sheng | Yaoxiang Li | Brian K. Via | Zhiyong Pei
Source: Forests (article, 2022-01-04)
Field: Chemistry — Analytical Chemistry

Spectral Pre-Processing and Multivariate Calibration Methods for the Prediction of Wood Density in Chinese White Poplar by Visible and Near Infrared Spectroscopy Wood density is a key indicator for tree functionality and end utilization. Appropriate chemometric methods play an important role in the successful prediction of wood density by visible and near infrared (Vis-NIR) spectroscopy. The objective of this study was to select appropriate pre-processing, variable selection and multivariate calibration techniques to improve the prediction accuracy of density in Chinese white poplar (Populus tomentosa carriere) wood. The Vis-NIR spectra were de-noised using four methods (lifting wavelet transform, LWT; wavelet transform, WT; multiplicative scatter correction, MSC; and standard normal variate, SNV), and four variable selection techniques, including successive projections algorithm (SPA), uninformative variables elimination (UVE), competitive adaptive reweighted sampling (CARS) and iteratively retains informative variables (IRIV), were compared to simplify the dimension of the high-dimensional spectral matrix. The non-linear models of generalized regression neural network (GRNN) and support vector machine (SVM) were performed using these selected variables. The results showed that the best prediction was obtained by GRNN models combined with the LWT and CARS method for Chinese white poplar wood density (Rp2 = 0.870; RMSEP = 13 Kg/m3; RPDp = 2.774). Calibration ; Feature selection ; Partial least squares regression ; Multivariate statistics ; Pattern recognition (psychology) ; Wavelet ; Variable elimination ; Support vector machine ; Mathematics ; Wavelet transform ; Artificial intelligence ; Principal component analysis ; Computer science ; Statistics ; Inference Spectroscopy and Chemometric Analyses ; Wood Treatment and Properties ; Wood and Agarwood Research
Authors: Anna Gobetti | Giovanna Cornacchia | Giorgio Ramorino
Source: JOM (article, 2022-01-25)
Field: Materials Science — Polymers and Plastics

Reuse of Electric Arc Furnace Slag as Filler for Nitrile Butadiene Rubber Abstract This work shows an innovative application for electric arc furnace (EAF) slag: its use as a filler for nitrile butadiene rubber (NBR). Composites with various EAF slag contents were tested. It was found that the polymer matrix significantly reduces the leaching of slag (determined according to the standard CEN-EN 12457-2) incorporated in the NBR. The processability characteristics determined by the rheometric curves highlight that the EAF slag accelerates the crosslinking kinetics, reducing the production cycle time. Mechanical characterization demonstrated that EAF slag increases hardness and compression modulus. The ability to recover an imposed deformation quantified by the compression set is reduced as the EAF slag amount increases but remains below an acceptable value. It can be stated that in sealing systems, the EAF slag as a filler for NBR positively affects the compound properties. Moreover, NBR filled with EAF slag also has magnetic properties compared with standard rubber. Electric arc furnace ; Materials science ; Slag (welding) ; Natural rubber ; Composite material ; Filler (materials) ; Metallurgy Polymer Nanocomposites and Properties ; Corrosion Behavior and Inhibition ; Polymer crystallization and properties
Authors: Federica Valentini | Luigi Carpisassi | Adrien Comès | Carmela Aprile | Luigi Vaccaro
Source: ACS Sustainable Chemistry & Engineering (article, 2022-09-01)
Field: Chemistry — Organic Chemistry

Tailor-Made POLITAG-Pd<sup>0</sup> Catalyst for the Low-Loading Mizoroki–Heck Reaction in γ-Valerolactone as a Safe Reaction Medium In this contribution, we have reported our study on the fine-tuned design and synthesis of new POLITAGs-Pd 0 (POLymeric Ionic TAG) catalytic systems with the intention of defining highly efficient heterogeneous palladium catalysts stabilized by ionic tags able to operate at a very low loading while being fully recoverable/reusable. By varying both the support and the ratio between the metal and immobilized ionic tag, we have accessed five different heterogeneous catalytic systems that have been fully characterized (EA, XPS, TEM, and HR-TEM) to investigate their morphological differences. The catalytic efficiency of the newly prepared POLITAGs-Pd 0 materials was then tested and compared in the representative Mizoroki-Heck crosscoupling reaction, a universally investigated and widely useful process. A close correlation between the catalyst support and catalytic performances has been highlighted. The best system POLITAG-Pd 0 -HM features a high TOF value (26,786 h -1 ), affording the final products in high isolated yields by using as little as only 0.0007 mol % of Pd. Moreover, this high catalytic activity coupled with the use of -valerolactone (GVL) as a green reaction medium has led to the definition of a very efficient waste-minimized protocol. The newly designed catalyst has been utilized in the representative synthesis of Amiloxate, a widely used sunscreen agent, that could be prepared with negligible metal contamination and very low E-factor. Catalysis ; Palladium ; X-ray photoelectron spectroscopy ; Ionic bonding ; Chemistry ; Heterogeneous catalysis ; Metal ; Ionic liquid ; Heck reaction ; Chemical engineering ; Combinatorial chemistry ; Materials science ; Organic chemistry ; Ion Catalytic Cross-Coupling Reactions ; Layered Double Hydroxides Synthesis and Applications ; Polyoxometalates: Synthesis and Applications
Authors: Min-Ryeong Kim | Suhan Kim
Source: Catalysts (article, 2022-06-06)
Field: Materials Science — Materials Chemistry

Enhanced Catalytic Oxidation of Toluene over Hierarchical Pt/Y Zeolite The development of efficient Pt-supported zeolite catalysts with tunable micro/mesopore structures for the removal of volatile organic compounds (VOCs) presents a major challenge. Herein, hierarchical Pt/Y zeolites with tunable mesopores are fabricated by varying the etching time before the surfactant-templated crystal rearrangement method and used as catalyst supports for VOC oxidation. The hierarchical Pt/Y zeolites provided an excellent environment for Pt nanoparticle loading with abundant accessible acidic sites. The catalytic performance of the obtained hierarchical Pt/Y zeolites is analyzed using toluene oxidation, with the modified zeolites exhibiting improved catalytic activities. The hierarchical Pt/Y zeolites exhibited higher catalytic toluene oxidation activities than non-hierarchical Pt/Y zeolites. Pt/Y-6h demonstrated the highest catalytic toluene oxidation activity of the prepared catalysts, with a T90 of 149 °C, reaction rate of 1.15 × 10−7 mol gcat−1 s−1, turnover frequency of 1.20 × 10−2 s−1, and an apparent activation energy of 66.5 kJ mol−1 at 60,000 mL g−1 h−1 at a toluene concentration of 1000 ppm. This study will facilitate the fine-tuning of hierarchically porous materials to improve material properties and achieve higher catalytic performance toward VOC oxidation. Catalysis ; Toluene ; Zeolite ; Mesoporous material ; Catalytic oxidation ; Chemical engineering ; Materials science ; Chemistry ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: Georgios Varvoutis | Stamatia A. Karakoulia | Maria Lykaki | Sofia Stefa | Vassiliοs Binas | George E. Marnellos | Michalis Konsolakis
Source: Journal of CO2 Utilization (article, 2022-05-17)
Field: Materials Science — Materials Chemistry

Support-induced modifications on the CO2 hydrogenation performance of Ni/CeO2: The effect of ZnO doping on CeO2 nanorods Nanorod ; Selectivity ; Methanation ; Catalysis ; Hydrothermal circulation ; Redox ; Adsorption ; Doping ; Materials science ; Chemical engineering ; Inorganic chemistry ; Chemistry ; Nanotechnology ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; CO2 Reduction Techniques and Catalysts
Authors: Timothée Stoerkler | Pascal Retailleau | Denis Jacquemin | Gilles Ulrich | Julien Massue
Source: Chemistry - A European Journal (article, 2022-12-16)
Field: Materials Science — Materials Chemistry

Heteroaryl‐Substituted Bis‐Anils: Aggregation‐Induced Emission (AIE) Derivatives with Tunable ESIPT Emission Color and pH Sensitivity The two-step synthesis, structural, and photophysical properties of a series of heteroaryl-substituted bis-anil derivatives presenting aggregation-induced emission (AIE) coupled with an excited-state intramolecular proton transfer (ESIPT) process is described. The fluorescence color of the aggregates can be fine tuned by changing the electronic nature of the peripheral substitution, leading to a wide range of emission wavelengths (from green to the near infra-red). Moreover, upon introduction of strong electron-withdrawing groups such as cyano (CN), a competition between ESIPT and deprotonation is observed leading to the emission of the anionic species at low water percentage. This observation led to the synthesis of an additional mixed AIE fluorophore, functionalized by methoxy groups on one side and cyano groups on the other side. Upon addition of water, this dye displays first anionic emission, followed by typical AIE/ESIPT red fluorescence upon formation of the aggregates. TD-DFT calculations on selected AIE dyes were performed to rationalize the nature of the emissive transitions in these derivatives. Aggregation-induced emission ; Sensitivity (control systems) ; Chemistry ; Photochemistry ; Materials science ; Fluorescence ; Optics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Radical Photochemical Reactions
Authors: Samar Layek | M. Monteverde | Gastón Garbarino | Marie-Aude Méasson | André Sulpice | Nedjma Bendiab | P. Rodière | Romain Cazali | A. Hadj-Azzem | Vivian Nassif | D. Bourgault | Frédéric Gay | D. Dufeu | Sébastien Pairis | Jean-Louis Hodeau | M. Núñez‐Regueiro
Source: Carbon (article, 2022-09-20)
Field: Materials Science — Materials Chemistry

Possible high temperature superconducting transitions in disordered graphite obtained from room temperature deintercalated KC<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si7.svg" display="inline" id="d1e802"><mml:msub><mml:mrow/><mml:mrow><mml:mn>8</mml:mn></mml:mrow></mml:msub></mml:math> Superconductivity ; Graphite ; Scalable Vector Graphics ; Materials science ; Condensed matter physics ; Chemistry ; Physics ; Computer science ; Metallurgy ; World Wide Web Graphene research and applications ; Boron and Carbon Nanomaterials Research ; Advancements in Battery Materials
Authors: Krishanu Ghosal | Shaipayan Pal | Debleena Ghosh | Kuladip Jana | Kishor Sarkar
Source: Biomaterials Advances (article, 2022-06-02)
Field: Materials Science — Biomaterials

In vivo biocompatible shape memory polyester derived from recycled polycarbonate e-waste for biomedical application Polyester ; Materials science ; Biocompatibility ; Polycarbonate ; Sebacic acid ; Chemical engineering ; Biopolymer ; Condensation polymer ; Biodegradation ; Environmental pollution ; Organic chemistry ; Polymer chemistry ; Composite material ; Polymer ; Chemistry biodegradable polymer synthesis and properties ; Electrospun Nanofibers in Biomedical Applications ; Polymer composites and self-healing
Authors: Codruţ Costinaş | Cătălin Alexandru Sălăgean | Liviu Cosmin Coteț | Monica Baia | Milica Todea | Klára Magyari | Lucian Baia
Source: Nanomaterials (article, 2022-12-19)
Field: Materials Science — Materials Chemistry

Insights into the Stability of Graphene Oxide Aqueous Dispersions Understanding graphene oxide's stability (or lack thereof) in liquid solvents is critical for fine-tuning the material's characteristics and its potential involvement in future applications. In this work, through the use of structural and surface investigations, the alteration of the structural and edge-surface properties of 2D graphene oxide nanosheets was monitored over a period of eight weeks by involving DLS, zeta potential, XRD, XPS, Raman and FT-IR spectroscopy techniques. The samples were synthesized as an aqueous suspension by an original modified Marcano-Tour method centred on the sono-chemical exfoliation of graphite. Based on the acquired experimental results and the available literature, a phenomenological explanation of the two underlying mechanisms responsible for the meta-stability of graphene oxide aqueous dispersions is proposed. It is based on the cleavage of the carbon bonds in the first 3-4 weeks, while the bonding of oxygen functional groups on the carbon lattice occurs, and the transformation of epoxide and hydroxyl groups into adsorbed water molecules in a process driven by the availability of hydrogen in graphene oxide nanosheets. Graphene ; Oxide ; Materials science ; Aqueous solution ; Graphite oxide ; Raman spectroscopy ; Chemical engineering ; Zeta potential ; Adsorption ; Graphene oxide paper ; X-ray photoelectron spectroscopy ; Exfoliation joint ; Graphite ; Hydrogen bond ; Molecule ; Nanotechnology ; Organic chemistry ; Chemistry ; Nanoparticle ; Composite material Graphene research and applications ; Graphene and Nanomaterials Applications ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Muhammad Akram | Nasima Arshad | Annabel Braem
Source: Surface Engineering (article, 2022-04-03)
Field: Materials Science — Biomaterials

Nanoparticle-modified coatings by electrophoretic deposition for corrosion protection of magnesium Magnesium (Mg) and its biocompatible alloys are used as biodegradable materials for temporary implant applications. However, the fast electrochemical reactions in the physiological environment can lead to premature implant failure and damage the surrounding tissues. Here, we report on nanoparticle-modified biopolymer composite coatings processed using alternating current electrophoretic deposition (AC-EPD) to control the corrosion process of Mg–Al alloys. Chitosan–gelatin coatings incorporating bioactive glass particles as reinforcement were supplemented with ZnO and CeO2 nanoparticles and the corrosion resistance was evaluated. CeO2 nanoparticle-modified coatings obtained using AC signals superimposed with a direct current field appeared compact and homogeneous. ZnO nanoparticle-modified coatings had a low surface coverage with significant defects. As a result, CeO2-supplemented coatings processed for as little as 4 min effectively reduced the corrosion current density (icorr) of Mg–Al in Ringer’s solution, whereas ZnO-supplemented coatings did not. CeO2 nanoparticle-modified biopolymer coatings hold potential for fine-tuning the degradation of Mg implants. Materials science ; Electrophoretic deposition ; Corrosion ; Nanoparticle ; Magnesium ; Coating ; Biopolymer ; Composite number ; Chemical engineering ; Electrochemistry ; Titanium ; Composite material ; Metallurgy ; Nanotechnology ; Electrode ; Polymer Magnesium Alloys: Properties and Applications ; Bone Tissue Engineering Materials ; Polymer Surface Interaction Studies
Authors: Watsapon Yimkaew | Rakchart Traiphol | Nisanart Traiphol
Source: Colloids and Surfaces A Physicochemical and Engineering Aspects (article, 2022-08-03)
Field: Chemistry — Organic Chemistry

Colorimetric detection of acid-base in organic solvents, water, and food products using polydiacetylene/Zn2+/ZnO nanocomposites with tunable sensitivity Nanocomposite ; Solvent ; Base (topology) ; Tetrahydrofuran ; Chemical engineering ; Chemistry ; Materials science ; Organic chemistry ; Nanotechnology Polydiacetylene-based materials and applications ; Antimicrobial Peptides and Activities ; Advanced Chemical Sensor Technologies
Authors: Kornel Roztocki | Filip Formalik | Volodymyr Bon | Anna Krawczuk | Piotr Goszczycki | Bogdan Kuchta | Stefan Kaskel | Dariusz Matoga
Source: Chemistry of Materials (article, 2022-03-31)
Field: Chemistry — Inorganic Chemistry

Tuning Adsorption-Induced Responsiveness of a Flexible Metal–Organic Framework JUK-8 by Linker Halogenation Flexible stimuli-responsive metal-organic frameworks have become promising candidates for numerous applications in gas-related technologies; however, the methods of fine tuning their responses are still limited and sought after.In this work, we demonstrate control over the adsorption properties of a flexible platform by incorporating halogen substituents (X = F, Cl, Br, I) into an eightfold interpenetrated isoreticular series [Zn(oba)(X-pip)] n (JUK-8X; X-pip = 4-pyridyl-functionalized benzene-1,3-dicarbo-5-halogenohydrazide; oba 2-= 4,4-oxydibenzoic carboxylate).The introduced halogen atoms allow for precise tuning of CO 2 gate-opening pressures from p/p 0 = 0.08 for the parental JUK-8 to 0.78 for the chlorinefunctionalized JUK-8Cl.The presence of fluorine or chlorine substituent in the X-pip linker practically does not influence the maximum molar CO 2 uptake as compared to JUK-8, whereas larger bromine or iodine atoms increase this uptake by 59 and 48%, respectively.Utilizing in situ powder X-ray diffraction (PXRD) during CO 2 adsorption for a model JUK-8F, we propose a detailed mechanism of phase transitions including positions of the adsorbed gas molecules for the two loaded phases.Density functional theory calculations supported by in situ PXRD measurements at a saturation pressure shed light on the unusual CO 2 adsorption properties of JUK-8Br and JUK-8I.Overall, our report demonstrates the use of halogen interactions for the control of a gas-responsive system and provides insightful guidance for the further development of flexible, adaptable materials. Halogen ; Adsorption ; Substituent ; Bromine ; Powder diffraction ; Molecule ; Fluorine ; Carboxylate ; Chlorine ; Metal ; Chemistry ; Halogenation ; Inorganic chemistry ; Materials science ; Crystallography ; Physical chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Crystallography and molecular interactions
Authors: Ida Boček | Marijana Hranjec | Robert Vianello
Source: Journal of Molecular Liquids (article, 2022-03-23)
Field: Chemistry — Spectroscopy

Imidazo[4,5-b]pyridine derived iminocoumarins as potential pH probes: Synthesis, spectroscopic and computational studies of their protonation equilibria Chemistry ; Protonation ; Pyridine ; Molecule ; Aqueous solution ; Fluorescence ; Solvent ; Chromophore ; Physical chemistry ; Photochemistry ; Organic chemistry Molecular Sensors and Ion Detection ; Synthesis and Biological Evaluation ; Porphyrin and Phthalocyanine Chemistry