jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Fu‐An Guo | Jing Wang | Cailing Chen | Xinglong Dong | Xingyu Li | Hao Wang | Peng Guo | Yu Han | Jing Li
Source: Angewandte Chemie (article, 2023-04-22)
Field: Chemistry — Inorganic Chemistry

Linker Vacancy Engineering of a Robust ftw‐type Zr‐MOF for Hexane Isomers Separation Abstract Discrimination of physically similar molecules by porous solids represents an important yet challenging task in industrially relevant chemical separations. Precisely controlled pore dimension and/or tailored pore surface functionality are crucial to achieve high‐efficiency separation. Metal‐organic frameworks (MOFs) are promising candidates for these challenging separations in light of their structural diversity as well as highly adjustable pore dimension/functionality. We report here a microporous, ftw ‐type Zr‐based MOF structure, HIAM‐410 (HIAM=Hoffmann Institute of Advanced Materials), built on hexanuclear Zr 6 cluster and pyrene‐1,3,6,8‐tetracarboxylate (ptc 4− ). Its crystallographic structure has been determined using continuous rotation electron diffraction (cRED) technique combined with Rietveld refinement against powder X‐ray diffraction data, aided by low‐dose high‐resolution transmission electron microscopy (HRTEM) imaging. The compound features exceptional framework stability that is comparable to the prototype MOF UiO‐66. Interestingly, the linker vacancies in the pristine MOF structure could be partially restored by post‐synthetic linker insertion. Its separation capability of hexane isomers is enhanced substantially upon the linker vacancy engineering. The restored structure exhibits efficient splitting of monobranched and dibranched hexane isomers at both room temperature and industrially relevant temperature. Linker ; High-resolution transmission electron microscopy ; Metal-organic framework ; Vacancy defect ; Materials science ; Microporous material ; Hexane ; Molecule ; Crystallography ; Rietveld refinement ; Chemical engineering ; Chemistry ; Nanotechnology ; Crystal structure ; Transmission electron microscopy ; Physical chemistry ; Organic chemistry ; Adsorption ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Boron and Carbon Nanomaterials Research ; X-ray Diffraction in Crystallography
Authors: David Egea‐Arrebola | F. Wieland Goetzke | Stephen P. Fletcher
Source: Angewandte Chemie (article, 2023-02-02)
Field: Chemistry — Organic Chemistry

Rhodium‐Catalyzed Asymmetric Arylation of Cyclobutenone Ketals Abstract Complex cyclobutanes are important motifs in both bioactive molecules and natural products, yet their enantioselective preparation has not been widely explored. In this work, we describe rhodium‐catalyzed enantioselective additions of aryl and vinyl boronic acids to cyclobutenone ketals. This transformation involves enantioselective carbometalation to give cyclobutyl‐rhodium intermediates, followed by β‐oxygen elimination to afford enantioenriched enol ethers. Overall, this addition serves as a surrogate for Rh‐catalyzed 1,4‐additions to cyclobutenone. Rhodium ; Enantioselective synthesis ; Chemistry ; Catalysis ; Cyclobutanes ; Aryl ; Enol ; Organic chemistry ; Combinatorial chemistry ; Stereoisomerism ; Cycloaddition Asymmetric Synthesis and Catalysis ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Troy L. R. Bennett | Nicholas J. Long
Source: Dalton Transactions (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

A convenient synthesis of ferrocene-(ethynylphenyl)thioacetates Ferrocene is popular within the field of molecular electronics due to its well-defined electronic properties. However, where the conductance of highly-conjugated oligophenylethylenes has been widely studied, work on analogous ferrocenyl systems has been relatively rare, possibly due to difficulties associated with the synthesis of molecules containing terminal thioacetates, which are often used to bind molecules to metallic electrodes. Herein, a widely applicable synthetic methodology is demonstrated which can be used to synthesize a variety of conjugated ferrocene-alkyne systems terminated with thioacetates, including symmetric, asymmetric and multi-ferrocene systems. Conjugation of the ferrocene units to their terminal atoms is then shown through the use of both UV/Vis spectroscopy and cyclic voltammetry. This work paves the way for future studies and applications of conjugated ferrocene systems in the field of nanoelectronics. Ferrocene ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Business ; Process engineering ; Materials science ; Engineering ; Physical chemistry Ferrocene Chemistry and Applications ; Molecular Junctions and Nanostructures ; Synthesis and properties of polymers
Authors: Robert Thoran | Tristan Schuh | Philipp Holling | Florian Puls | Olga Kataeva | Hans‐Joachim Knölker
Source: European Journal of Organic Chemistry (article, 2023-06-27)
Field: Chemistry — Organic Chemistry

2,2′‐Bis(arylamino)‐1,1′‐biaryls as Building Blocks for the Synthesis of Dibenzo[<i>d</i>,<i>f</i>][1,3]diazepines, Dibenzo[<i>d</i>,<i>f</i>][1,3]diazepinones, and Dibenzo[<i>c</i>,<i>e</i>][1,2,7]thiadiazepine 6‐Oxides Abstract The iron‐catalyzed oxidative C−C homocoupling of diarylamines affords 2,2′‐bis(arylamino)‐1,1′‐biaryls which represent crucial synthetic building blocks for an access to a range of seven‐membered heterocyclic ring systems. Reaction with paraformaldehyde, diphenyl carbonate, and diphenyl sulfite as efficient 1,1‐dielectrophiles led to dibenzo[ d , f ][1,3]diazepines, dibenzo[ d , f ][1,3]diazepinones, and dibenzo[ c , e ][1,2,7]thiadiazepine 6‐oxides. The synthetic procedures enable short and practical routes to these 1,3‐diazepine derivatives under mild reaction conditions and with a high tolerance of various functional groups. Chemistry ; Diazepine ; Paraformaldehyde ; Ring (chemistry) ; Medicinal chemistry ; Combinatorial chemistry ; Organic chemistry Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods ; Catalytic Cross-Coupling Reactions
Authors: Sami El Deeb | Khalid Abdelsamad | Maria Kristina Parr
Source: Preprints.org (preprint, 2023-08-31)
Field: Chemistry — Spectroscopy

Greener and Whiter Analytical Chemistry Using Cyrene as a More Sustainable and Eco-Friendlier Mobile Phase Solvent in Chromatography Cyrene was evaluated for the first time as a potential sustainable mobile phase solvent in re-versed-phase chromatography. As a benign biodegradable solvent, Cyrene is an attractive re-placement to classical non-green organic chromatographic solvents such as acetonitrile and a modifier, co-eluent to known green solvents such as ethanol. Compared to ethanol, Cyrene is less toxic, non-flammable, bio-based, biodegradable and cheaper solvent. A fire safety spider Chart was generated to compare the properties of Cyrene to ethanol and show its superiority as a greener solvent. Cyrene&amp;#039;s behaviour, advantages, and drawbacks in reversed-phase chromatography, including cut-off value, elution power, selectivity, and effect on the column, were investigated using a model drug mixture of moxifloxacin and metronidazole. A monolithic C18 (10 x 4.6 mm) column was used as a stationary phase. Different ratios of Cyrene: ethanol with an aqueous portion of sodium acetate buffer mobile phases were tested. A mobile phase consisting of Cyrene: ethanol: 0.1 M sodium acetate buffer pH 4.25 (8:13:79, v/v) was selected as most suitable mobile phase system for separating and simultaneously determining metronidazole and moxifloxacin. The greenness and whiteness of the method were evaluated using the qualitative green assessment tool AGREE and the white analytical chemistry assessment tool RGB12. Further potentials of Cyrene as a solvent or modifier in normal phase chromatography, liquid chromatography-mass spectrometry, and supercritical fluid chromatography are discussed. Chemistry ; Chromatography ; Solvent ; Supercritical fluid chromatography ; High-performance liquid chromatography ; Acetonitrile ; Column chromatography ; Countercurrent chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Crystallization and Solubility Studies
Authors: Adnan Rehmatullah Siddique | Geeta Sameer Bhagwat
Source: Advanced Pharmaceutical Bulletin (article, 2023-04-29)
Field: Materials Science — Biomaterials

Erythrocytes Nanoparticle Delivery : A Boon for Targeting Tumor Although nanoparticles (NPs) have many advantages as drug delivery systems, their poor stability in circulation, premature drug release, and nonspecific uptake in non-target organs have prompted biomimetic approaches to camouflage nano vehicles using natural cell membranes. Among them, which are extensively studied in erythrocytes, are the most abundant circulating blood cells. They are specially used for biomimetic coating on artificial NPs due to their excellent properties of good biocompatibility, biodegradability, non-immunogenicity, and long-term blood circulation. Erythrocyte-mimicking nanoparticles (EM-NPs) are prepared by combining nanoparticle cores with naturally derived erythrocyte (red blood cell or RBC) membranes. Compared with conventional nanosystems, EM-NPs hold the preferable characteristics of prolonged blood circulation time and immune evasion. In this review, the biomimetic platform of erythrocyte membrane-coated NPs is described in various aspects, with particular focus placed on the coating mechanism, preparation methods, characterization method, and recent advances in the biomedical applications of EM-NPs concerning cancer and targeted delivery. Drug delivery ; Biocompatibility ; Blood circulation ; Nanoparticle ; Nanotechnology ; Targeted drug delivery ; Materials science ; Chemistry ; Medicine Nanoparticle-Based Drug Delivery ; Gold and Silver Nanoparticles Synthesis and Applications ; Nanoplatforms for cancer theranostics
Authors: Gianmaria Gardoni | Nicolò Manfredini | Giulia Bagnato | Mattia Sponchioni | Davide Moscatelli
Source: Langmuir (article, 2023-07-12)
Field: Chemistry — Organic Chemistry

Role of the Polymer Microstructure in Controlling Colloidal and Thermo-Responsive Properties of Nano-Objects Prepared Via RAFT Polymerization in a Non-polar Medium After having demonstrated their potential in biomedical applications, thermo-responsive block copolymers that are able to self-assemble into nano-objects in response to temperature modifications are becoming more and more appealing in other sectors, such as the oil and gas and lubricant fields. Reversible addition-fragmentation chain transfer (RAFT) polymerization-induced self-assembly has been demonstrated as a valuable strategy for producing nano-objects from modular block copolymers in non-polar media, required for the mentioned applications. Although the influence of the nature and size of the thermo-responsive block of these copolymers on the properties of the nano-objects is extensively studied in the literature, the role of the solvophilic block is often neglected. In this work, we elucidate the role of the main microstructural parameters, including those of the solvophilic portion, of block copolymers produced by RAFT polymerization in the hydrocarbon blend decane/toluene 50:50 v/v on the thermo-responsive behavior and colloidal properties of the resulting nano-objects. Two long-aliphatic chain monomers were employed for the synthesis of four macromolecular chain transfer agents (macroCTAs), with increasing solvophilicity according to the number of units (<i>n</i>) or length of the alkyl side chain (<i>q</i>). Subsequently, the macroCTAs were chain-extended with different repeating units of di(ethylene glycol) methyl ether methacrylate (<i>p</i>), leading to copolymers that are able to self-assemble below a critical temperature. We show that this cloud point can be tuned by acting on <i>n</i>, <i>p,</i> and <i>q</i>. On the other hand, the colloidal stability, expressed in terms of area of the particle covered by each solvophilic segment, is only a function of <i>n</i> and <i>q</i>, which provides a way for controlling the size distribution of the nano-objects and to decouple it from the cloud point. Copolymer ; Chain transfer ; Raft ; Materials science ; Polymerization ; Chemical engineering ; Polymer ; Polymer chemistry ; Monomer ; Ethylene glycol ; Reversible addition−fragmentation chain-transfer polymerization ; Alkyl ; Radical polymerization ; Chemistry ; Organic chemistry Advanced Polymer Synthesis and Characterization ; Nanoparticle-Based Drug Delivery ; Polymer Nanocomposites and Properties
Authors: Sanjoy Adak | Naike Ye | Logan A Calderone | Rebecca J. B. Schäfer | April L. Lukowski | Maria‐Eirini Pandelia | Catherine L. Drennan | Bradley S. Moore
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-08-03)
Field: Chemistry — Inorganic Chemistry

Oxidative rearrangement of tryptophan to indole nitrile by a single diiron enzyme Nitriles are uncommon in nature and are typically constructed from oximes via the oxidative decarboxylation of amino acid substrates or from the derivatization of carboxylic acids. Here we report a third strategy of nitrile biosynthesis featuring the cyanobacterial nitrile synthase AetD. During the biosynthesis of the 'eagle-killing' neurotoxin, aetokthonotoxin, AetD converts the alanyl side chain of 5,7-dibromo-L-tryptophan to a nitrile. Employing a combination of structural, biochemical, and biophysical techniques, we characterized AetD as a non-heme diiron enzyme that belongs to the emerging Heme Oxygenase-like Diiron Oxidase and Oxygenase (HDO) superfamily. High-resolution crystal structures of AetD together with the identification of catalytically relevant products provide mechanistic insights into how AetD affords this unique transformation that we propose proceeds via an aziridine intermediate. Our work presents a new paradigm for nitrile biogenesis and portrays a substrate binding and metallocofactor assembly mechanism that may be shared among other HDO enzymes. Nitrile ; Chemistry ; Enzyme ; Oxidative decarboxylation ; Stereochemistry ; Nitrile hydratase ; Protoporphyrinogen oxidase ; Biochemistry ; Biosynthesis ; Combinatorial chemistry ; Organic chemistry Metal-Catalyzed Oxygenation Mechanisms ; Alkaloids: synthesis and pharmacology ; Oxidative Organic Chemistry Reactions
Authors: Alexa Smith | Mahyar Mazloumi | Lucas Karperien | Carlos Escobedo | Ribal Georges Sabat
Source: Advanced Materials Interfaces (article, 2023-06-30)
Field: Chemistry — Organic Chemistry

Learning from Nature: Fighting Pathogenic <i>Escherichia coli</i> Bacteria Using Nanoplasmonic Metasurfaces Abstract Bioinspired nanoplasmonic 3D crossed surface relief gratings and metasurfaces are fabricated on azobenzene molecular glass thin films to create effective antibacterial surfaces. A synergetic mechanical and photothermal interaction at the interface between the nanostructures and the Escherichia coli ( E. coli ) bacteria results in a significant decrease in the viable bacterial population. In particular, combined exposure to the interfacial nanospikes as well as the evanescent blue and red electromagnetic fields induced by the nanoplasmonic metasurface, results in a 97% reduction of the viable E. coli in only 25 min, when illuminated with a low‐power white light. Materials science ; Escherichia coli ; Photothermal therapy ; Nanotechnology ; Azobenzene ; Nanostructure ; Bacteria ; Nanoparticle ; Optoelectronics ; Chemistry ; Polymer ; Biology Polydiacetylene-based materials and applications ; Metamaterials and Metasurfaces Applications ; Photoreceptor and optogenetics research
Authors: Lingyu Kong | Yajie Chou | Muriel Albalat | Marion Jean | Nicolas Vanthuyne | Stéphane Humbel | Paola Nava | Hervé Clavier
Source: Dalton Transactions (article, 2023-01-01)
Field: Chemistry — Organic Chemistry

<i>C</i> <sub>2</sub>-Symmetric atropisomeric N-heterocyclic carbene–palladium(<scp>ii</scp>) complexes: synthesis, chiral resolution, and application in the enantioselective α-arylation of amides The concept of atropisomeric N-heterocyclic carbene (NHC)-metal complexes was extended to NHCs possessing a <i>C</i><sub>2</sub>-symmetry and implemented to prepare palladium-based complexes. An in-depth study of the NHC precursors and the screening of various NHC ligands enabled us to circumvent the issue associated with the formation of <i>meso</i> complexes. A set of 8 atropisomeric NHC-palladium complexes were prepared and then obtained with high enantiopurities, thanks to an efficient resolution by chiral HPLC at the preparative scale. These complexes displayed good activity in the intramolecular α-arylation of amides and various cyclic products were isolated with excellent enantioselectivities (up to 98% ee). Carbene ; Palladium ; Chemistry ; Intramolecular force ; Enantioselective synthesis ; Atropisomer ; Combinatorial chemistry ; Metal ; Resolution (logic) ; Stereochemistry ; Medicinal chemistry ; Catalysis ; Organic chemistry N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Catalytic Cross-Coupling Reactions ; Synthetic Organic Chemistry Methods
Authors: Mohammed Asadullah Jahangir
Source: Journal of Pharmaceutical Research Science & Technology (article, 2023-11-10)
Field: Materials Science — Biomaterials

Revolutionizing Imaging and Diagnostics: Harnessing Metallic Nanoparticles and Nanocarriers for Cutting-Edge Theranostics The field of medical diagnostics and therapeutics is currently undergoing a transformative revolution, driven by the rapid advancements in nanotechnology. This paper explores the promising potential of metallic nanoparticles and nanocarriers in the realm of theranostics, a fusion of therapy and diagnostics, offering unprecedented opportunities for precision medicine and patient care. The integration of metallic nanoparticles and nanocarriers into medical applications has opened new frontiers for non-invasive imaging and targeted therapy. This review provides an in-depth analysis of metallic nanoparticles, including gold, silver, and magnetic nanoparticles, highlighting their unique physicochemical properties that make them ideal candidates for imaging and therapeutic purposes. Additionally, we discuss the evolution of nanocarriers, such as liposomes, micelles, and dendrimers, and their role in enhancing drug delivery, bioavailability, and treatment specificity. The versatility of metallic nanoparticles and nanocarriers in both imaging and therapeutic applications is showcased through their utilization in areas such as cancer diagnosis, drug delivery, and the management of neurological disorders. Furthermore, their potential to enable real-time monitoring of treatment responses and disease progression is explored, empowering clinicians with essential tools for personalized medicine. Challenges and considerations related to toxicity, biocompatibility, and regulatory hurdles are also discussed, shedding light on the need for further research and collaboration between scientists, clinicians, and regulatory bodies. As metallic nanoparticles and nanocarriers continue to evolve, they promise to revolutionize the landscape of medical diagnostics and therapy, ultimately improving patient outcomes and enhancing the effectiveness of healthcare practices. This paper serves as a comprehensive overview of the current state and future prospects of these groundbreaking technologies, contributing to the advancement of theranostics and its wide-reaching implications for the healthcare industry. Nanocarriers ; Nanotechnology ; Nanomedicine ; Drug delivery ; Personalized medicine ; Medicine ; Nanoparticle ; Materials science ; Bioinformatics Nanoparticle-Based Drug Delivery ; Nanoplatforms for cancer theranostics ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Gabriele Barrera | Federico Scaglione | Federica Celegato | Marco Coïsson | Paola Tiberto | Paola Rizzi
Source: Nanomaterials (article, 2023-01-26)
Field: Materials Science — Materials Chemistry

Electroless Cobalt Deposition on Dealloyed Nanoporous Gold Substrate: A Versatile Technique to Control Morphological and Magnetic Properties The connection of multidisciplinary and versatile techniques capable of depositing and modeling thin films in multistep complex fabrication processes offers different perspectives and additional degrees of freedom in the realization of patterned magnetic materials whose peculiar physical properties meet the specific needs of several applications. In this work, a fast and cost-effective dealloying process is combined with a fast, low-cost, scalable electroless deposition technique to realize hybrid magnetic heterostructures. The gold nanoporous surface obtained by the dealloying of an Au<sub>40</sub>Si<sub>20</sub>Cu<sub>28</sub>Ag<sub>7</sub>Pd<sub>5</sub> ribbon is used as a nanostructured substrate for the electrodeposition of cobalt. In the first steps of the deposition, the Co atoms fill the gold pores and arrange themselves into a patterned thin film with harder magnetic properties; then they continue their growth into an upper layer with softer magnetic properties. The structural characterization of the hybrid magnetic heterostructures is performed using an X-ray diffraction technique and energy-dispersive X-ray spectroscopy, while the morphology of the samples as a function of the electrodeposition time is characterized by images taken in top and cross-section view using scanning electron microscopy. Then, the structural and morphologic features are correlated with the room-temperature magnetic properties deduced from an alternating-gradient magnetometer's measurements of the hysteresis loop and first order reversal curves. Materials science ; Nanoporous ; Substrate (aquarium) ; Deposition (geology) ; Nanotechnology ; Thin film ; Fabrication ; Scanning electron microscope ; Cobalt ; Ribbon ; Heterojunction ; Characterization (materials science) ; Magnetic hysteresis ; Atomic layer deposition ; Chemical engineering ; Optoelectronics ; Composite material ; Magnetization ; Magnetic field ; Metallurgy Nanoporous metals and alloys ; Supercapacitor Materials and Fabrication ; Electrocatalysts for Energy Conversion
Authors: Shaoling Lin | Zhongjing Lin | Feng Zhou | Dehua Wang | Baodong Zheng | Jiamiao Hu
Source: International Journal of Molecular Sciences (article, 2023-07-14)
Field: Materials Science — Materials Chemistry

Polyoxometalate K6[P2Mo18O62] Inactivates Escherichia coli O157:H7 by Inducing recA Expression and Apoptosis-like Bacterial Death Polyoxometalates have emerged as promising bactericidal agents. In the current study, the bactericidal activity of polyoxometalate K<sub>6</sub>[P<sub>2</sub>Mo<sub>18</sub>O<sub>62</sub>] against <i>Escherichia coli</i> (<i>E. coli</i>) O157:H7 and its possible underlying mechanisms were explored. The obtained results demonstrated that K<sub>6</sub>[P<sub>2</sub>Mo<sub>18</sub>O<sub>62</sub>] could effectively kill <i>E. coli</i> O157:H7 at millimolar levels. Moreover, K<sub>6</sub>[P<sub>2</sub>Mo<sub>18</sub>O<sub>62</sub>] treatment also induced significant increases in recA protein expression and further triggered characteristic apoptosis-like bacterial death events such as DNA fragmentation and phosphatidylserine exposure. In conclusion, polyoxometalate K<sub>6</sub>[P<sub>2</sub>Mo<sub>18</sub>O<sub>62</sub>] possesses a desirable antibacterial activity, and induction of bacterial apoptosis-like death might be involved in its underlying bactericidal mechanisms. Polyoxometalate ; Escherichia coli ; Apoptosis ; Phosphatidylserine ; Programmed cell death ; DNA fragmentation ; Microbiology ; Chemistry ; Bacteria ; Enterobacteriaceae ; Biology ; Biochemistry ; Gene ; Genetics Polyoxometalates: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications