jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Corrado Garlisi | Petru Lunca‐Popa | K. Menguelti | Vincent Rogé | Marc Michel | Christèle Vergne | J. Guillot | Estelle Wagner | William Maudez | Giacomo Benvenuti | Bianca Rita Pistillo | E. Barborini
Source: Nanomaterials (article, 2022-03-19)
Field: Materials Science — Materials Chemistry

Widely Tuneable Composition and Crystallinity of Graded Na1+xTaO3±δ Thin Films Fabricated by Chemical Beam Vapor Deposition Combinatorial approach has been widely recognized as a powerful strategy to develop new-higher performance materials and shed the light on the stoichiometry-dependent properties of known systems. Herein, we take advantage of the unique features of chemical beam vapor deposition to fabricate compositionally graded Na1+xTaO3±δ thin films with −0.6 < x < 0.5. Such a varied composition was enabled by the ability of the employed technique to deliver and combine an extensive range of precursors flows over the same deposition area. The film growth occurred in a complex process, where precursor absolute flows, flow ratios, and substrate temperature played a role. The deviation of the measured Na/Ta ratios from those predicted by flow simulations suggests that a chemical-reaction limited regime underlies the growth mechanism and highlights the importance of the Ta precursor in assisting the decomposition of the Na one. The crystallinity was observed to be strongly dependent on its stoichiometry. High under-stoichiometries (e.g., Na0.5TaO3−δ) compared to NaTaO3 were detrimental for the formation of a perovskite framework, owing to the excessive amount of sodium vacancies and oxygen vacancies. Conversely, a well-crystallized orthorhombic perovskite structure peculiar of NaTaO3 was observed from mildly under-stoichiometric (e.g., Na0.9TaO3−δ) to highly over-stoichiometric (e.g., Na1.5TaO3+δ) compositions. Stoichiometry ; Crystallinity ; Orthorhombic crystal system ; Materials science ; Chemical vapor deposition ; Perovskite (structure) ; Thin film ; Deposition (geology) ; Chemical engineering ; Chemical composition ; Decomposition ; Substrate (aquarium) ; Nanotechnology ; Crystallography ; Chemistry ; Crystal structure ; Physical chemistry ; Composite material ; Organic chemistry Electronic and Structural Properties of Oxides ; Ferroelectric and Piezoelectric Materials ; Perovskite Materials and Applications
Authors: Oszkár Csuvik | Nikoletta Szemerédi | Gabriella Spengler | István Szatmári
Source: International Journal of Molecular Sciences (article, 2022-08-26)
Field: Chemistry — Organic Chemistry

Synthesis of 4-Hydroxyquinolines as Potential Cytotoxic Agents The synthesis of alkyl 2-(4-hydroxyquinolin-2-yl) acetates and 1-phenyl-4-(phenylamino)pyridine-2,6(1<i>H</i>,3<i>H</i>)-dione was optimised. Starting from 4-hydroxyquinolines (4HQs), aminomethylation was carried out via the modified Mannich reaction (<i>m</i>Mr) applying formaldehyde and piperidine, but a second paraformaldehyde molecule was incorporated into the Mannich product. The reaction also afforded the formation of bisquinoline derivatives. A new 1<i>H</i>-azeto [1,2-<i>a</i>]quinoline derivative was synthesised in two different ways; namely starting from the aminomethylated product or from the ester-hydrolysed 4HQ. When the aldehyde component was replaced with aromatic aldehydes, Knoevenagel condensation took place affording the formation of the corresponding benzylidene derivatives, with the concomitant generation of bisquinolines. The reactivity of salicylaldehyde and hydroxynaphthaldehydes was tested; under these conditions, partially saturated lactones were formed through spontaneous ring closure. The activity of the derivatives was assessed using doxorubicin-sensitive and -resistant colon adenocarcinoma cell lines and normal human fibroblasts. Some derivatives possessed selective toxicity towards resistant cancer cells compared to doxorubicin-sensitive cancer cells and normal fibroblasts. Cytotoxic activity of the benzylidene derivatives and the corresponding Hammett-Brown substituent were correlated. Chemistry ; Knoevenagel condensation ; Quinoline ; Pyridine ; Substituent ; Piperidine ; Paraformaldehyde ; Mannich reaction ; Aldehyde ; Stereochemistry ; Medicinal chemistry ; Organic chemistry Chemical synthesis and alkaloids ; Asymmetric Synthesis and Catalysis ; Synthesis and Biological Evaluation
Authors: Mazdak Hashempour | Mariangela Longhi | Luigi Brambilla | Antonello Vicenzo
Source: Applied Surface Science (article, 2022-10-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Chemically reduced graphene oxide/chitosan hybrid; a nanoscale “Fabric Starch” Graphene ; Materials science ; Oxide ; Chemical engineering ; Stacking ; Ascorbic acid ; Starch ; Phase (matter) ; Electrochemistry ; Nanotechnology ; Electrode ; Organic chemistry ; Chemistry ; Physical chemistry Supercapacitor Materials and Fabrication ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Yuliya S. Rozhkova | Irina V. Plekhanova | Alexey A. Gorbunov | Yurii V. Shklyaev
Source: Inorganics (article, 2022-11-19)
Field: Chemistry — Organic Chemistry

Convenient Access to Ferrocene Fused aza-Heterocycles via the Intramolecular Ritter Reaction: Synthesis of Novel Racemic Planar-Chiral 3,4-Dihydroferroceno[c]pyridines and 1H-Ferroceno[c]pyrroles An efficient and easy approach to the synthesis of novel racemic planar-chiral 3,4-dihydroferroceno[c]pyridines and 1H-ferroceno[c]pyrroles via the intramolecular Ritter reaction of 2-ferrocenyl-3,3-dimethylbutan-2-ol with nitriles and thiocyanates in the presence of MeSO3H was developed. Aromatic and aliphatic nitriles, phenylacetonitriles, and β-oxonitriles produced exclusively 3,4-dihydroferroceno[c]pyridines. The condensation of 2-ferrocenyl-3,3-dimethylbutan-2-ol with various thiocyanates, including alkyl thiocyanates, benzyl thiocyanate, and ethyl 2-thiocyanatoacetate, yielded not only 3,4-dihydroferroceno[c]pyridines but also 1H-ferroceno[c]pyrroles. The selectivity of these reactions depended on the temperature and the order of addition. The size of substituents at the α-position to the sulfur atom of thiocyanates also had a significant effect on the distribution of products. Chemistry ; Intramolecular force ; Ritter reaction ; Ferrocene ; Medicinal chemistry ; Alkyl ; Selectivity ; Organic chemistry ; Combinatorial chemistry ; Catalysis ; Electrochemistry Ferrocene Chemistry and Applications ; Synthesis and Biological Evaluation ; Metal complexes synthesis and properties
Authors: Yusuf Çakmak
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Synthesis and investigation of a hexyl substituted thieno-fused BODIPY derivative as a versatile near-IR fluorophore The synthesis, photophysical and electrochemical properties of hexyl thiophene substituted thieno[<i>b</i>]-fused BODIPY structure are reported within this work. One such derivative, HTFBod, has been studied, which is one of the rare compounds that has a maximum absorbance wavelength greater than 750 nm among fused BODIPY compounds. In addition, it preserves its significant spectral properties such as high molar absorptivity and fluorescence quantum yield. Electrochemical characterizations indicated that the compound could be a successful candidate for an organic solar cell donor compound due to its low band gap, which is known to improve the short-circuit current (<i>J</i><sub>sc</sub>) values. The compound could also harvest the near-IR portion of the solar irradiance where maximum solar photon flux exists. In addition, its low LUMO value of -4.13 eV contributes to its air stability. Hexyl substituents provide greater solubility which is required in solution-processable organic photovoltaics and further bathochromic shift when compared to similar compounds. Next, the synthesis was accomplished in five steps with higher yields compared to similar compounds in the literature. Heavy atom-free singlet oxygen production analysis has also been performed while it has been shown that the compound cannot produce singlet oxygen, while this property could be acquired <i>via</i> halogen substitution. Chemistry ; Bathochromic shift ; BODIPY ; Singlet oxygen ; Photochemistry ; HOMO/LUMO ; Quantum yield ; Organic solar cell ; Fluorophore ; Thiophene ; Molar absorptivity ; Absorbance ; Heteroatom ; Derivative (finance) ; Fluorescence ; Oxygen ; Alkyl ; Organic chemistry ; Molecule Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Organic Electronics and Photovoltaics
Authors: Ho‐Pan Bei | Tianpeng Xu | Jing Zhou | Zhifei Dong | Yufeng Wang | Kak-Yuen Wong | Huaiyu Wang | Xin Zhao
Source: Applied Materials Today (article, 2022-04-09)
Field: Materials Science — Biomaterials

Evaporation-based, co-axial lock-and-key fibrous reservoir for long-term prevention of hypertrophic scars Hypertrophic scar ; Wound healing ; Biomedical engineering ; Scaffold ; Electrospinning ; Adhesion ; Materials science ; Chemistry ; Surgery ; Medicine ; Polymer ; Composite material Electrospun Nanofibers in Biomedical Applications ; Dermatologic Treatments and Research ; Wound Healing and Treatments
Authors: Jianqin Wan | Jiahao Liang | Shiyun Xian | Xiao Gong | Hangxiang Wang
Source: Journal of Advanced Research (article, 2022-08-02)
Field: Materials Science — Materials Chemistry

Ultrasmall organosilica nanoparticles with strong solid-state fluorescence for multifunctional applications Collectively, these data showed that the new ONs presented in this study could be ideal candidates for PMs in biological and photoelectric applications. Fluorescence ; Biocompatibility ; Nanotechnology ; Materials science ; Photoluminescence ; Quenching (fluorescence) ; Nanoparticle ; Nanomaterials ; Solid-state ; Chemistry ; Optoelectronics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced biosensing and bioanalysis techniques
Authors: Sundaravel Vivek Kumar | Patrick J. Guiry
Source: Angewandte Chemie (article, 2022-05-23)
Field: Chemistry — Organic Chemistry

Zinc‐Catalyzed Enantioselective [3+2] Cycloaddition of Azomethine Ylides Using Planar Chiral [2.2]Paracyclophane‐Imidazoline N,O‐ligands Abstract We present a facile synthetic route toward a novel series of imidazolinyl‐[2.2]paracyclophanol (UCD‐Imphanol) ligands possessing central and planar chirality. Both sets of diastereomeric ligands were successfully purified by column chromatography. The preliminary application of this family of ligands showed excellent activities in the asymmetric Zn‐catalyzed azomethine ylide cycloaddition. Enantioenriched pyrrolidines, in a substrate scope of 20 examples, were accessed in high levels of endo / exo ratios (up to &gt;99/1) and enantioselectivities (up to &gt;99 % ee) with excellent yields (up to 99 %) by using ( S , S , S P )‐UCD‐Imphanol/( S , S , R P )‐UCD‐Imphanol, respectively. Enantioselective synthesis ; Diastereomer ; Cycloaddition ; Chemistry ; Planar chirality ; Azomethine ylide ; Catalysis ; Substrate (aquarium) ; Chirality (physics) ; Zinc ; Stereochemistry ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; 1,3-Dipolar cycloaddition Carbohydrate Chemistry and Synthesis ; Asymmetric Synthesis and Catalysis ; Traditional and Medicinal Uses of Annonaceae
Authors: Junki Yokota | Kohsuke Matsumoto | Koji Usui | Shoichi Kubo | Atsushi Shishido
Source: Materials (article, 2022-06-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Host Structure on Optical Freedericksz Transition in Dye-Doped Liquid Crystals The optical Freedericksz transition (OFT) can reversibly control the molecular orientation of liquid crystals (LCs) only by light irradiation, leading to the development of all-optical devices, such as smart windows. In particular, oligothiophene-doped LCs show the highly sensitive OFT due to the interaction between dyes and an optical-electric field. However, the sensitivity is still low for the application to optical devices. It is necessary to understand the factors in LCs affecting the OFT behavior to reduce the sensitivity. In this study, we investigated the effect of the host LC structure on the OFT in oligothiophene-doped LCs. The threshold light intensity for the OFT in trifluorinated LCs was 42% lower than that in LCs without fluorine substituents. This result contributes to the material design for the low-threshold optical devices utilizing the OFT of dye-doped LCs. Fréedericksz transition ; Materials science ; Doping ; Liquid crystal ; Electric field ; Optoelectronics ; Optics Liquid Crystal Research Advancements ; Molecular spectroscopy and chirality ; Nonlinear Optical Materials Studies
Authors: Ivana Miletto | Chiara Gionco | Maria Cristina Paganini | Erik Cerrato | Leonardo Marchese | Enrica Gianotti
Source: International Journal of Molecular Sciences (article, 2022-06-22)
Field: Materials Science — Materials Chemistry

Red Upconverter Nanocrystals Functionalized with Verteporfin for Photodynamic Therapy Triggered by Upconversion Upconversion (UC) nanoparticles characterized by red upconversion emission, particularly interesting for biological applications, have been prepared and subsequently modified by the covalent anchoring of Verteporfin (Ver), an FDA approved photosensitizer (PS) which usually exerts its photodynamic activity upon excitation with red light. ZrO2 was chosen as the platform where Yb3+ and Er3+ were inserted as the sensitizer and activator ions, respectively. Careful control of the doping ratio, along with a detailed physico-chemical characterization, was carried out. Upon functionalization with a silica shell to covalently anchor the photosensitizer, a theranostic nanoparticle was obtained whose architecture, thanks to a favorable energy level match and a uniform distribution of the PS, allowed us to trigger the photodynamic activity of Ver by upconversion, thus paving the way to the use of Photodynamic Therapy (PDT) in deep tissues, thanks to the higher penetrating power of NIR light. Verteporfin ; Photon upconversion ; Photodynamic therapy ; Nanocrystal ; Nanotechnology ; Materials science ; Medicine ; Optoelectronics ; Chemistry ; Luminescence ; Macular degeneration ; Ophthalmology ; Organic chemistry Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Quantum Dots Synthesis And Properties
Authors: Annalisa Chiappone | Alessandro Pedico | Stefania Porcu | Candido Fabrizio Pirri | Andrea Lamberti | Ignazio Roppolo
Source: Polymers (article, 2022-12-02)
Field: Materials Science — Materials Chemistry

Photocurable 3D-Printable Systems with Controlled Porosity towards CO2 Air Filtering Applications Porous organic polymers are versatile platforms, easily adaptable to a wide range of applications, from air filtering to energy devices. Their fabrication via vat photopolymerization enables them to control the geometry on a multiscale level, obtaining hierarchical porosity with enhanced surface-to-volume ratio. In this work, a photocurable ink based on 1,6 Hexanediol diacrylate and containing a high internal phase emulsion (HIPE) is presented, employing PLURONIC F-127 as a surfactant to generate stable micelles. Different parameters were studied to assess the effects on the morphology of the pores, the printability and the mechanical properties. The tests performed demonstrates that only water-in-oil emulsions were suitable for 3D printing. Afterwards, 3D complex porous objects were printed with a Digital Light Processing (DLP) system. Structures with large, interconnected, homogeneous porosity were fabricated with high printing precision (300 µm) and shape fidelity, due to the addition of a Radical Scavenger and a UV Absorber that improved the 3D printing process. The formulations were then used to build scaffolds with complex architecture to test its application as a filter for CO<sub>2</sub> absorption and trapping from environmental air. This was obtained by surface decoration with NaOH nanoparticles. Depending on the surface coverage, tested specimens demonstrated long-lasting absorption efficiency. Materials science ; Porosity ; Emulsion ; Photopolymer ; Absorption (acoustics) ; Chemical engineering ; Fabrication ; Polymer ; Composite material ; Nanotechnology ; Polymerization Pickering emulsions and particle stabilization ; Advanced Polymer Synthesis and Characterization ; Additive Manufacturing and 3D Printing Technologies
Authors: Tomos E. Morgan | Thomas G. Floyd | Bryan P. Marzullo | Christopher A. Wootton | Mark P. Barrow | Anthony W. T. Bristow | Sébastien Perrier | Peter B. O’Connor
Source: Polymer Chemistry (article, 2022-01-01)
Field: Chemistry — Spectroscopy

Stochasticity of poly(2-oxazoline) oligomer hydrolysis determined by tandem mass spectrometry Understanding modification of synthetic polymer structures is necessary for their accurate synthesis and potential applications. In this contribution, a series of partially hydrolyzed poly(2-oxazoline) species were produced forming poly[(2-polyoxazoline)-<i>co</i>-(ethylenimine)] (P(EtOx-<i>co</i>-EI)) copolymers; EI being the hydrolyzed product of Ox. Bulk mass spectrometry (MS) measurements accurately measured the EI content. Tandem mass spectrometry analysis of the EI content in the copolymer samples determined the distribution of each monomer within the copolymer and corresponded to a theoretically modelled random distribution. The EI distribution across the polymers was shown to be effected by the choice of terminus, with a permanent hydrolysis event observed at an OH terminus. A neighbouring group effect wasn't observed at the polymer length analysed (approximately 25-mer species), suggesting that previously observed neighbouring group effects require a larger polymer chain. Although clearly useful for random polymer distribution this approach may be applied to many systems containing non-specific modifications to determine if they are directed or random locations across peptides, proteins, polymers, and nucleic acids. Oligomer ; Oxazoline ; Chemistry ; Mass spectrometry ; Tandem mass spectrometry ; Hydrolysis ; Chromatography ; Organic chemistry Mass Spectrometry Techniques and Applications ; Analytical Chemistry and Chromatography ; Advanced Polymer Synthesis and Characterization
Authors: Justina Jovaišaitė | Sven Kirschner | Steponas Raišys | Gediminas Kreiza | Paulius Baronas | Saulius Juršėnas | Matthias Wagner
Source: Angewandte Chemie (article, 2022-11-22)
Field: Materials Science — Materials Chemistry

Diboraanthracene‐Doped Polymer Systems for Colour‐Tuneable Room‐Temperature Organic Afterglow Abstract Organic ultralong room temperature phosphorescence (RTP), or organic afterglow, is a unique phenomenon, gaining widespread attention due to its far‐reaching application potential and fundamental interest. Here, two laterally expanded 9,10‐dimesityl‐dihydro‐9,10‐diboraanthracene (DBA) derivatives are demonstrated as excellent afterglow materials for red and blue‐green light emission, which is traced back to persistent thermally activated delayed fluorescence and RTP. The lateral substitution of polycyclic DBA scaffold, together with weak transversal electron‐donating mesityl groups, ensures the optimal molecular properties for (reverse) intersystem crossing and long‐lived triplet states in a rigid poly(methyl methacrylate) matrix. The achieved afterglow emission quantum yields of up to 3 % and 15 %, afterglow lifetimes up to 0.8 s and 3.2 s and afterglow durations up to 5 s and 25 s (for red and blue‐green emitters, respectively) are attributed to the properties of single molecules. Afterglow ; Phosphorescence ; Intersystem crossing ; Photochemistry ; Fluorescence ; OLED ; Doping ; Materials science ; Polymer ; Chemistry ; Singlet state ; Optoelectronics ; Nanotechnology ; Atomic physics ; Optics ; Physics ; Excited state ; Organic chemistry Luminescence and Fluorescent Materials ; Organic Light-Emitting Diodes Research ; Molecular Sensors and Ion Detection
Authors: Brandon Walls | Olabisi Suleiman | Carlos Arambula | Alyssa Hall | Olajumoke Adeyiga | Fadel Boumelhem | Jungjae Koh | Samuel O. Odoh | Zachary R. Woydziak
Source: The Journal of Physical Chemistry Letters (article, 2022-08-30)
Field: Materials Science — Materials Chemistry

Improving the Brightness of Pyronin Fluorophore Systems through Quantum-Mechanical Predictions The pyronin class of fluorophores serves a critical role in numerous imaging applications, particularly involving preferential staining of RNA through base pair intercalation. Despite this important role in molecular staining applications, the same set of century-old pyronins (i.e., pyronin Y (PY) and pyronin B (PB)), which possess relatively low fluorophore brightness, are still predominantly being used due to the lack of methodology for generating enhanced variants. Here, we use TD-DFT calculations of interconversion energies between structures on the S<sub>1</sub> surface as a preliminary means to evaluate fluorophore brightness for a proposed set of pyronins containing variable substitution patterns at the 2, 3, 6, and 7 positions. Using a nucleophilic aromatic substitution/hydride addition approach, we synthesized the same set of pyronins and demonstrate that quantum-mechanical computations are useful for predicting fluorophore performance. We produced the brightest series of pyronin fluorophores described to date, which possess considerable gains over PY and PB. Fluorophore ; Brightness ; Chemistry ; Quantum ; Intercalation (chemistry) ; Materials science ; Photochemistry ; Optics ; Physics ; Fluorescence ; Organic chemistry Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Molecular Junctions and Nanostructures
Authors: James E. M. Lewis
Source: Angewandte Chemie (article, 2022-09-08)
Field: Chemistry — Organic Chemistry

Pseudo‐heterolepticity in Low‐Symmetry Metal‐Organic Cages Abstract Heteroleptic metal‐organic cages, formed through integrative self‐assembly of ligand mixtures, are highly attractive as reduced symmetry supramolecular hosts. Ensuring high‐fidelity, non‐statistical self‐assembly, however, presents a significant challenge in molecular engineering due to the inherent difficulty in predicting thermodynamic energy landscapes. In this work, two conceptual strategies are described that circumvent this issue, using ligand design strategies to access structurally sophisticated metal‐organic hosts. Using these approaches, it was possible to realise cavity environments described by two inequivalent, unsymmetrical ligand frameworks, representing a significant step forward in the construction of highly anisotropic confined spaces. Supramolecular chemistry ; Ligand (biochemistry) ; Symmetry (geometry) ; Self-assembly ; Materials science ; Nanotechnology ; Work (physics) ; Metal ; Chemical physics ; Chemistry ; Physics ; Crystallography ; Thermodynamics ; Crystal structure ; Geometry ; Mathematics Supramolecular Chemistry and Complexes ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Self-Assembly in Materials
Authors: Céline Olivier | Nao Nagatomo | Tadashi Mori | Nathan D. McClenaghan | Gediminas Jonušauskas | Brice Kauffmann | Yutaka Kuwahara | Makoto Takafuji | Hirotaka Ihara | Yann Ferrand
Source: Organic Chemistry Frontiers (article, 2022-12-13)
Field: Chemistry — Organic Chemistry

A π-extended phenanthrene-fused aza[7]helicenium as a novel chiroptically-active architecture in organic and aqueous media The synthesis and characterization of an original π-extended cationic azahelicene is reported. Chemistry ; Phenanthrene ; Cationic polymerization ; Aqueous medium ; Aqueous solution ; Characterization (materials science) ; Organic chemistry ; Combinatorial chemistry ; Nanotechnology Synthesis and Properties of Aromatic Compounds ; Axial and Atropisomeric Chirality Synthesis ; Fullerene Chemistry and Applications