jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Khaled Belal | François Stoffelbach | Dominique Hourdet | Alba Marcellan | Joël Lyskawa | L. De Smet | Aurélien Vebr | Jonathan Potier | Graeme Cooke | Richard Hoogenboom | Patrice Woisel
Source: Macromolecules (article, 2021-02-03)
Field: Materials Science — Biomaterials

Supramolecular Hydrogels with Tunable Swelling by Host Complexation with Cyclobis(paraquat-<i>p</i>-phenylene) Controlling the swelling properties of hydrogels is of primary importance for many applications ranging from actuators and valves to tissue engineering and drug delivery. Herein, we report the use of cyclobis(paraquat-p-phenylene) (CBPQT4+,4X–) as a versatile host to fine-tune the swelling behavior of 1,5-dialkyloxynaphthalene guest containing poly(N,N-dimethylacrylamide) hydrogels (NaphtGelz) through supramolecular host–guest complexation. While the equilibrium swelling of NaphtGelz in water decreases with increasing amount of hydrophobic naphthalene groups, the opposite behavior is observed with superabsorbing behavior (up to 180 times their initial dry mass) upon immersion in aqueous solutions containing the macrocyclic CBPQT4+,4X– due to formation of tetracationic host–guest complexes. In this case, the swelling amplitude could be conveniently programmed either by variation of the naphthalene content of the hydrogels or by controlling the stoichiometry of the host–guest binding events. Furthermore, by modifying the nature of the counterions (X = Cl–, Br–, and I–) of the tetracationic CBPQT4+ macrocyclic host, the swelling of the hydrogels could be tuned in line with Pearson’s absolute hardness scale of X–. The swelling behavior of these supramolecular hydrogels could be successfully described by a theoretical model, taking into account the hydrophobic association of the naphthalene groups and their screening by host–guest complexation. Finally, addition of sodium dodecyl sulfate as a surfactant to the supramolecularly swollen hydrogels led to a large decrease in hydrogel size due to dissociation of the host–guest complexes and the formation of CBPQT4+,4DS– within the hydrogel. Chemistry ; Swelling ; Self-healing hydrogels ; Paraquat ; Supramolecular chemistry ; Polymer chemistry ; Host (biology) ; Chemical engineering ; Crystallography ; Organic chemistry ; Crystal structure Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Supramolecular Chemistry and Complexes
Authors: Melissa Fairley | M.M. Varuni S. Livera | Wanmin Chen | Jorge H. S. K. Monteiro | Adam Schmitt | Ana de Bettencourt‐Dias | Sue A. Roberts | Zhiping Zheng
Source: Journal of Rare Earths (article, 2021-02-06)
Field: Chemistry — Inorganic Chemistry

Metal–organic frameworks of lanthanide iminodiacetates and tartrates: Synthesis, structural characterization and luminescence properties — Commemorating the 100th anniversary of the birth of Academician Guangxian Xu Lanthanide ; Tartaric acid ; Luminescence ; Ligand (biochemistry) ; Chemistry ; Iminodiacetic acid ; Crystallography ; Metal ; Inorganic chemistry ; Materials science ; Chelation ; Organic chemistry ; Citric acid ; Ion Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: E.A. Vagapova | Evgenii Strugovshchikov | E.O. Orlovskaya | A. S. Vanetsev | L. Dolgov | Laurits Puust | L. D. Iskhakova | Uno Mäeorg | Aleksandr Pishtshev | Yu.V. Orlovskii
Source: Journal of Alloys and Compounds (article, 2021-05-09)
Field: Materials Science — Materials Chemistry

Combined spectroscopic and DFT studies of local defect structures in beta-tricalcium phosphate doped with Nd(III) Ion ; Chemistry ; Impurity ; Fluorescence ; Spectroscopy ; Analytical Chemistry (journal) ; Crystal structure ; Materials science ; Crystallography ; Optics ; Physics Luminescence Properties of Advanced Materials ; Glass properties and applications ; Crystal Structures and Properties
Authors: Giorgio Olivo | Massimo Bietti
Source: Chem (article, 2021-06-01)
Field: Chemistry — Organic Chemistry

Aliphatic C–H bond methylation enabled by hydrogen atom transfer Methylation ; Hydrogen atom ; Chemistry ; Hydrogen bond ; Atom (system on chip) ; Photochemistry ; Organic chemistry ; Group (periodic table) ; Engineering ; Biochemistry ; Molecule ; Embedded system ; Gene Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Synthesis and Catalytic Reactions
Authors: Satya Vijaya Kumar Nune | Ravi Kumar Golimidi
Source: Current Nanoscience (article, 2021-01-28)
Field: Materials Science — Materials Chemistry

Cu2O-TiO2 Composite for Photocatalytic Degradation of Benzene and its Derivatives Using Visible Light Background: Heterostructured nanocomposites have gained massive attention for their catalytic properties lately. A wide array of different visible-light-active photocatalysts (VLAPs) have been extensively studied over the past couple of years to fine-tune the bandgap of various stable semiconductors. Objective: The current investigation reports the sensitization of TiO 2 nanoparticles with nano-sized cuprous oxide, a well-studied p-type semiconductor, which has a relatively narrow bandgap ranging between 2.1 eV &amp; 2.6 eV, to obtain a visible light active photocatalyst. Methods: Visible-light-active Cu 2 O–TiO 2 nanocomposite was synthesized using solvothermal technique. The nanocomposite’s structure and size properties were studied using powder diffraction (XRD), and electron microscopy (FESEM and HRTEM). Cu 2 O-TiO 2 nanocomposite was tested on benzene, toluene and chlorobenzene in contaminated water, under UV and under visible light, for effective implementation in photocatalytic degradation of volatile organic contaminants. Results: The said nanocomposite was crystalline and found to be 40–50 nm in size. No apparent change in the crystal lattice of TiO 2 was observed due to the introduction of copper ion, and the nanocomposite also retained a high surface area of 76.28 m2/g. The efficiency of the Cu 2 O-TiO 2 nanoparticles degradation was studied both under UV light and under visible. Cu 2 O-TiO 2 nanoparticles achieved 97 – 99% degradation of benzene, 92 – 97% degradation of toluene and 95 – 98% degradation of chlorobenzene in water. Conclusion: The said Cu 2 O–TiO 2 nanocomposite is photo-active and showed an overall 95% degradation within 2 hours of treatment under the visible region. Nanocomposite ; Photocatalysis ; Materials science ; Visible spectrum ; Chlorobenzene ; Nanoparticle ; Chemical engineering ; Band gap ; Benzene ; High-resolution transmission electron microscopy ; Toluene ; Photochemistry ; Nanotechnology ; Catalysis ; Transmission electron microscopy ; Chemistry ; Organic chemistry ; Optoelectronics Copper-based nanomaterials and applications
Authors: Serge Mignani | Jérôme Bignon | Xiangyang Shi | Jean‐Pierre Majoral
Source: Molecules (review, 2021-06-17)
Field: Materials Science — Polymers and Plastics

First-in-Class Phosphorus Dendritic Framework, a Wide Surface Functional Group Palette Bringing Noteworthy Anti-Cancer and Anti-Tuberculosis Activities: What Lessons to Learn? Based on phenotypic screening, the major advantages of phosphorus dendrimers and dendrons as drugs allowed the discovery of new therapeutic applications, for instance, as anti-cancer and anti-tuberculosis agents. These biological activities depend on the nature of the chemical groups (neutral or cationic) on their surface as well as their generation. As lessons to learn, in the oncology domain, the increase in the generation of metallo-dendrimers is in the same direction as the anti-proliferative activities, in contrast to the development of polycationic dendrimers, where the most potent anti-tuberculosis phosphorus dendrimer was observed to have the lowest generation (G0). The examples presented in this original analysis of phosphorus dendrimers and dendrons provide support for the lessons learned and for the development of new nanoparticles in nanomedicine. Dendrimer ; Nanomedicine ; Nanotechnology ; Tuberculosis ; Cancer ; Combinatorial chemistry ; Phosphorus ; Chemistry ; Materials science ; Nanoparticle ; Medicine ; Organic chemistry ; Internal medicine ; Pathology Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Juliana Mendes | João Augusto Oshiro | Camila Garcia da Silva | Leila Aparecida Chiavacci
Source: Revista de Ciências Farmacêutica Básica e Aplicadas - RCFBA (article, 2021-01-01)
Field: Materials Science — Biomaterials

Synthesis of ureasil-polyether film forming materials by using environmentally friendly solvent Organic inorganic hybrids present several advantages as drug release systems, such as: high flexibility, high mechanical and thermal resistance, transparency, and low water solubility. These hybrids are synthesized through a chemical route named sol-gel that usually uses as solvente tetrahydrofuran (THF). Objetives: To develop film formers from hybrid materials replacing THF with ethanol, a less toxic solvent for skin application and for the environment. Methods: Four polymers were used: two based on polyethylene oxide (PEO) with molecular weight of 500 and 1900 g mol-1 and two based on polypropylene oxide (PPO), with molecular weight of 400 and 2000 g mol-1. The structural analysis was performed by FTIR, 1H-NMR and 29Si-NMR, and the thermal-mechanical analysis by DSC and TG-DTA. Results: The results of the thermo-mechanical analysis revealed that the solvent replacement did not affect the thermal stability and flexibility of the di-ureasil hybrid. Conclusions: Structural characterization confirmed the formation of hybrids both in THF and in ethanol. Therefore, ethanol is an excellent solvent for the synthesis of these hybrid matrices, since it allows obtaining the same material without changing its characteristics, with some advantages, however, over THF. Furthermore, this paper describes the efficiency of ethanol as a solvent, which is environmentally friendly, to replace THF in the physical-chemical characteristics of these filming former materials. Solvent ; Tetrahydrofuran ; Environmentally friendly ; Chemical engineering ; Thermal stability ; Solubility ; Oxide ; Materials science ; Hybrid material ; Polymer ; Ethanol ; Thermal analysis ; Chemistry ; Organic chemistry ; Polymer chemistry ; Thermal biodegradable polymer synthesis and properties
Authors: Daniel S. Grant | Jakaria Ahmed | Jason D. Whittle | Andrew Michelmore | Krasimir Vasilev | Kateryna Bazaka | Mohan V. Jacob
Source: Molecules (article, 2021-08-06)
Field: Materials Science — Surfaces, Coatings and Films

Comparative Study of Natural Terpenoid Precursors in Reactive Plasmas for Thin Film Deposition If plasma polymer thin films are to be synthesised from sustainable and natural precursors of chemically heterogeneous composition, it is important to understand the extent to which this composition influences the mechanism of polymerisation. To this end, a well-studied monoterpene alcohol, terpinen-4-ol, has been targeted for a comparative study with the naturally occurring mix of terpenes (viz. <i>Melaleuca alternifolia</i> oil) from which it is commonly distilled. Positive ion mode mass spectra of both terpinen-4-ol and <i>M. alternifolia</i> oil showed a decrease in disparities between the type and abundance of cationic species formed in their respective plasma environments as applied plasma power was increased. Supplementary biological assay revealed the antibacterial action of both terpinen-4-ol and <i>M. alternifolia</i> derived coatings with respect to <i>S. aureus</i> bacteria, whilst cytocompatibility was demonstrated by comparable eukaryotic cell adhesion to both coatings. Elucidating the processes occurring within the reactive plasmas can enhance the economics of plasma polymer deposition by permitting use of the minimum power, time and precursor pre-processing required to control the extent of monomer fragmentation and fabricate a film of the desired thickness and functionality. Melaleuca alternifolia ; Plasma polymerization ; Cationic polymerization ; Polymer ; Materials science ; Chemical engineering ; Polymerization ; Thin film ; Essential oil ; Organic chemistry ; Chemistry ; Nanotechnology ; Tea tree oil ; Chromatography Polymer Surface Interaction Studies ; Marine Biology and Environmental Chemistry ; Antimicrobial agents and applications
Authors: Hao Lyu | Oscar Iu‐Fan Chen | Nikita Hanikel | Mohammad I. Hossain | Robinson W. Flaig | Xiaokun Pei | Ameer Amin | Mark D. Doherty | Rebekah K. Impastato | T. Grant Glover | David R. Moore | Omar M. Yaghi
Source: ChemRxiv (preprint, 2021-12-20)
Field: Chemistry — Inorganic Chemistry

Carbon Dioxide Capture Chemistry of Amino Acid Functionalized Metal-Organic Frameworks in Humid Flue Gas Metal-organic framework-808 has been functionalized with 11 amino acids (AA) to produce a series of MOF-808-AA structures. The adsorption of CO2 under flue gas conditions revealed that glycine- and DL-lysine-functionalized MOF-808 (MOF-808-Gly and -DL-Lys) have the highest uptake capacities. Enhanced CO2 capture performance in the presence of water was observed and studied using single-component sorption isotherms, CO2/H2O binary isotherm, and dynamic breakthrough measurements. The key to the favorable performance was uncovered by deciphering the mechanism of CO2 capture in the pores and attributed to the formation of bicarbonate as evidenced by 13C and 15N solid-state nuclear magnetic resonance spectroscopy studies. Based on these results, we examined the performance of MOF-808-Gly in simulated coal flue gas conditions and found that it is possible to capture and release CO2 by vacuum swing adsorption. MOF-808-Gly was cycled at least 80 times with full retention of performance. This study significantly advances our understanding of CO2 chemistry in MOFs by revealing how strongly bound amine moieties to the MOF backbone create the chemistry and environment within the pores, leading to the binding and release of CO2 under mild conditions without application of heat. Flue gas ; Chemistry ; Metal-organic framework ; Adsorption ; Sorption ; Carbon dioxide ; Amine gas treating ; Bicarbonate ; Inorganic chemistry ; Chemical engineering ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Giulia Tuci | Andrea Rossin | Cuong Pham‐Huu | Dario Mosconi | Lapo Luconi | Stefano Agnoli | Gaetano Granozzi | Giuliano Giambastiani
Source: Materials Chemistry Frontiers (article, 2021-01-01)
Field: Materials Science — Materials Chemistry

Multimodal hybrid 2D networks <i>via</i> the thiol-epoxide reaction on 1T/2H MoS<sub>2</sub> polytypes The study adds a fundamental tile to the still incomplete puzzle of covalent functionalization tools of 2D inorganic networks and describes a protocol where organic moieties are covalently grafted at both phases (1T and 2H) of a CE-MoS<sub>2</sub> sample. Covalent bond ; Epoxide ; Surface modification ; Thiol ; Materials science ; Nanotechnology ; Combinatorial chemistry ; Chemistry ; Organic chemistry ; Catalysis ; Physical chemistry 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Conducting polymers and applications
Authors: Eszter Fazekas | David T. Jenkins | Andrew A. Forbes | Brendan Gallagher | Georgina M. Rosair | Ruaraidh D. McIntosh
Source: Dalton Transactions (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Amino acid-derived bisphenolate palladium complexes as C–C coupling catalysts A series of amine bisphenol (ABP) pro-ligands featuring amino acid ester pendant arms were prepared. Optimisation of the synthetic method allowed the facile incorporation of naturally occurring, chiral amino acids into the ABP scaffold with minimal racemisation. Reaction of the pro-ligands (LH<sub>2</sub>) with Pd(OAc)<sub>2</sub>, in the presence of amines, led to the formation of complexes with an unprecedented pincer-like O,N,O coordination mode around the Pd<sup>II</sup> centre. The complexations in the presence of trialkylamines (NR<sub>3</sub>) afforded a mixture of LPdNR<sub>3</sub> and LPdNHR<sub>2</sub> species. The latter was shown to form <i>via</i> an ambient-temperature C-N cleavage involving unstable Pd(OAc)<sub>2</sub>(NHR<sub>2</sub>)<sub>2</sub> intermediates. Using pyridine as base eliminated this dealkylation and resulted in the exclusive formation of LPd(py) complexes in high yields. In total, seven novel Pd<sup>II</sup> ABP complexes were prepared, exhibiting distorted square-planar geometries with the asymmetric ligand moieties orientated towards the metal centre. The air- and moisture-stable LPd(py) complexes were successfully employed as catalysts in two types of C-C coupling reactions. The Suzuki-Miyaura coupling of 4'-bromoacetophenone and phenylboronic acid reached high yields (up to 81%), while a scope of further alkyl bromides was also efficiently converted using low catalyst loadings (1 mol%) and mild temperatures (40 °C). Furthermore, a Pd-pyridine complex achieved high activity in the Mizoroki-Heck coupling of styrene and 4'-bromoacetophenone. Chemistry ; Palladium ; Catalysis ; Pyridine ; Pincer movement ; Alkylation ; Medicinal chemistry ; Phenylboronic acid ; Ligand (biochemistry) ; Amine gas treating ; Polymer chemistry ; Alkyl ; Coupling reaction ; Suzuki reaction ; Organic chemistry Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods ; Nanomaterials for catalytic reactions
Authors: César Pernalete | Javier Ibáñez Abad | Pedro S.F. Mendes | Kevin M. Van Geem | Joris Thybaut
Source: Catalysis Today (article, 2021-06-18)
Field: Chemistry — Analytical Chemistry

Hydrocracking of complex mixtures: From bulk properties, over fundamental kinetics to detailed product composition Petrochemical ; Cracking ; Catalysis ; Chemistry ; Fraction (chemistry) ; Refinery ; Yield (engineering) ; Raw material ; Fluid catalytic cracking ; Organic chemistry ; Alkylation ; Chemical engineering ; Materials science ; Metallurgy Petroleum Processing and Analysis ; Thermochemical Biomass Conversion Processes ; Zeolite Catalysis and Synthesis
Authors: Dinesh Kumar Nadarassan | A. Loni | Leigh Canham | Nicolaos Scoutaris | Vivek Trivedi | Dennis Douroumis
Source: International Journal of Pharmaceutics (article, 2021-07-08)
Field: Materials Science — Materials Chemistry

Ultrahigh nanostructured drug payloads from degradable mesoporous silicon aerocrystals Thermogravimetric analysis ; Mesoporous material ; Porous silicon ; Differential scanning calorimetry ; Supercritical fluid ; Gravimetric analysis ; Chemical engineering ; Silicon ; Materials science ; Silicon dioxide ; Dissolution ; Drug carrier ; Adsorption ; Drug delivery ; Scanning electron microscope ; Chemistry ; Nanotechnology ; Organic chemistry ; Composite material ; Catalysis Mesoporous Materials and Catalysis ; Silicon Nanostructures and Photoluminescence ; Aerogels and thermal insulation
Authors: Diana Dragancea | Ghénadie Novitchi | Augustin M. Mădălan | Marius Andruh
Source: Magnetochemistry (article, 2021-04-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

New Cyanido-Bridged Heterometallic 3d-4f 1D Coordination Polymers: Synthesis, Crystal Structures and Magnetic Properties Three new 1D cyanido-bridged 3d-4f coordination polymers, {[Gd(L)(H2O)2Fe(CN)6]·H2O}n (1GdFe), {[Dy(L)(H2O)2Fe(CN)6]·3H2O}n (2DyFe), and {[Dy(L)(H2O)2Co(CN)6]·H2O}n (3DyCo), were assembled following the building-block approach (L = pentadentate bis-semicarbazone ligand resulting from the condensation reaction between 2,6-diacetyl-pyridine and semicarbazide). The crystal structures consist of crenel-like LnIII-MIII alternate chains, with the LnIII ions connected by the hexacyanido metalloligands through two cis cyanido groups. The magnetic properties of the three complexes have been investigated. Field-induced slow relaxation of the magnetization was observed for compounds 2DyFe and 3DyCo. Compound 3DyCo is a new example of chain of Single Ion Magnets. Magnetic relaxation ; Crystallography ; Magnetization ; Chemistry ; Ligand (biochemistry) ; Crystal structure ; Ion ; Lanthanide ; Pyridine ; Condensation ; Single crystal ; Dysprosium ; Inorganic chemistry ; Magnetic field ; Medicinal chemistry ; Organic chemistry Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Svetlana G. Baca | Paul Kögerler
Source: Chemistry (article, 2021-02-24)
Field: Chemistry — Inorganic Chemistry

Cluster-Based Coordination Polymers of Mn/Fe-Oxo Pivalates and Isobutyrates Polynuclear coordination clusters can be readily arranged in cluster-based coordination polymers (CCPs) by appropriate bridging linkers. This review provides an overview of our recent developments in exploring structurally well-defined Mn/Fe-oxo pivalate and isobutyrate building blocks in the formation of CCPs assemblies with an emphasis on synthetic strategies and magnetic properties. Cluster (spacecraft) ; Coordination polymer ; Bridging (networking) ; Coordination complex ; Polymer ; Materials science ; Nanotechnology ; Chemistry ; Combinatorial chemistry ; Computer science ; Organic chemistry ; Metallurgy ; Metal Metal-Organic Frameworks: Synthesis and Applications ; Magnetism in coordination complexes ; Polyoxometalates: Synthesis and Applications
Authors: Anna Ranzenigo | Franca M. Cordero | Martina Cacciarini | Mogens Brøndsted Nielsen
Source: Molecules (article, 2021-10-26)
Field: Materials Science — Materials Chemistry

ortho-Substituted 2-Phenyldihydroazulene Photoswitches: Enhancing the Lifetime of the Photoisomer by ortho-Aryl Interactions Photochromic molecules are systems that undergo a photoisomerization to high-energy isomers and are attractive for the storage of solar energy in a closed-energy cycle, for example, in molecular solar thermal energy storage systems. One challenge is to control the discharge time of the high-energy isomer. Here, we show that different substituents in the <i>ortho</i> position of a phenyl ring at C-2 of dihydroazulene (DHA-Ph) significantly increase the half-life of the metastable vinylheptafulvene (VHF-Ph) photoisomer; thus, the energy-releasing VHF-to-DHA back-reaction rises from minutes to days in comparison to the corresponding <i>para</i>- and <i>meta</i>-substituted systems. Systems with two photochromic DHA-Ph units connected by a diacetylene bridge either at the <i>para</i>, <i>meta</i> and <i>ortho</i> positions and corresponding to a linear or to a cross-conjugated pathway between the two photochromes are also presented. Here, the <i>ortho</i> substitution was found to compromise the switching properties. Thus, irradiation of <i>ortho</i>-bridged DHA-DHA resulted in degradation, probably due to the proximity of the different functional groups that can give rise to side-reactions. Chemistry ; Aryl ; Combinatorial chemistry ; Photochemistry ; Organic chemistry Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Radical Photochemical Reactions