jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Can Li | Kai Yang | Xinyu Li | Shuya Wen | Na Yu | Yi Ren
Source: Dalton Transactions (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Synthesis, post-functionalization, and photoluminescence of contorted diazaphosphepine-based polycyclic aromatic heterocycles Heteroatom-doped organic π-conjugated molecules (OCMs) have become one type of emerging optoelectronic material with intriguing functionalities. Phosphorus (P)-doped OCMs are a special member of heteroatom-doped OCMs where rich P-chemistry is able to fine-tune their optoelectronic properties. Herein, we report a new series of nonplanar diazaphosphepine-based polycyclic aromatic heterocycles (DPP-PAHs). Efficient and mild double P-N cyclization allowed one to readily incorporate two P-centers in DPP-PAHs. With nonplanar diazaphosphepine rings, DPP-PAHs exhibit contorted structures in single crystal structures. The functionalization of double P-centers by H<sub>2</sub>O<sub>2</sub> and S<sub>8</sub> gave DPP-PAHs with PO and PS centers, respectively. Compared with the parent small molecule, the DPP-PAHs exhibit high photoluminescence quantum yields. Our experimental and theoretical studies further revealed that both P-environments and conjugated backbones have impacts on the photophysical properties of the DPP-PAHs. Heteroatom ; Conjugated system ; Photoluminescence ; Molecule ; Surface modification ; Chemistry ; Aromaticity ; Crystal structure ; Doping ; Organic chemistry ; Materials science ; Physical chemistry ; Polymer Synthesis and characterization of novel inorganic/organometallic compounds ; Organoboron and organosilicon chemistry ; Organometallic Compounds Synthesis and Characterization
Authors: Hajar Adeeb
Source: Wasit Journal of Pure sciences (review, 2023-12-30)
Field: Chemistry — Organic Chemistry

A Review of Modern Methods of Synthesis 1, 3, 4-Oxadiazole as a Bioactive Compounds ABSTRACT: Oxadiazole ring is a heterocyclic molecule with an oxygen and two nitrogen atoms spread throughout its five-membered structure. There are four different isomers that have been discovered, Because of their wide applications in a range of sectors, including medications . Some of these biological activity are; anticonvulsant capacity, anticancer as well, antibacterial, antiviral, antifungal, antimalarial, antitubercular, anti-asthmatic, antidepressant, antidiabetic, antioxidant, antiparkinsonian, analgesic and anti-inflammatory, are just some of the therapeutic uses that have drawn attention to drug candidates containing an oxadiazole moiety. This review, we will examine the various methods of oxadiazole synthesis. The molecular docking of some oxadiazole compounds has been studied to investigate the active derivatives and to evaluate their activity. The synthesis of the oxadiazole ring has sparked a lot of attention since then. A large number of oxadiazole derivatives, as well and methods, were reported New antimicrobial drugs have been developed from a number of different areas in recent years in an effort to reduce the prevalence of drug-resistant bacteria. Furthermore, this review touches upon the importance of structural modification in fine-tuning the biological activities of 1,3,4-oxadiazole derivatives. By altering the substituents and the position of functional groups, researchers can tailor the pharmacological properties to target specific diseases or conditions, making them highly versatile and attractive in drug discovery. Oxadiazole ; Moiety ; Combinatorial chemistry ; Antifungal ; Chemistry ; Antimicrobial ; Drug ; Docking (animal) ; Ring (chemistry) ; Stereochemistry ; Pharmacology ; Organic chemistry ; Biology ; Medicine Synthesis and biological activity ; Computational Drug Discovery Methods
Authors: Ivana Landripet | Andreas Puškarić | Marko Robić | Josip Bronić
Source: Crystals (article, 2023-12-29)
Field: Chemistry — Inorganic Chemistry

Fine Tuning of Hierarchical Zeolite Beta Acid Sites Strength Two different synthesis methods to obtain hierarchical Beta zeolite are investigated: direct synthesis using cetyltrimethylammonium bromide (CTAB) as a mesoporous template and post-synthesis desilication by etching with NaOH and TPAOH. The main focus of this study is to show the possibility of fine tuning of the acid site (OH) strength (Brønsted and Lewis acid sites) through wet impregnation of these hierarchical Beta zeolites with divalent metal cations (Mg2+, Co2+, Ni2+, Cu2+, and Zn2+), which are important for various applications. Fourier transform infrared spectroscopy (FTIR) and deuterated acetonitrile as the probe molecule were used as a powerful technique to analyze the quantity and number of Brønsted/Lewis acid sites in the modified zeolite Beta structure. Investigating the influence of different divalent metal cations with a comparable ionic radius on the acidity of the hierarchical Beta zeolites, the present research aims to shed light on the structure–activity relationship that determines their catalytic behavior, for the development of efficient and environmentally friendly catalysts for various industrial applications. Zeolite ; Catalysis ; Chemistry ; Lewis acids and bases ; Acid strength ; Fourier transform infrared spectroscopy ; Inorganic chemistry ; Brønsted–Lowry acid–base theory ; Bromide ; Molecule ; Metal ; Mesoporous material ; Ionic radius ; Chemical engineering ; Organic chemistry ; Ion Zeolite Catalysis and Synthesis ; Chemical Synthesis and Characterization ; Mesoporous Materials and Catalysis
Authors: Vinitha Rajendran | Veena Gayathri Krishnaswamy | P. Senthil Kumar | S Aishwarya | Vajiravelu Sivamurugan
Source: Applied Nanoscience (article, 2023-02-20)
Field: Materials Science — Biomaterials

Biocompatible nanofiber from exopolysaccharide produced by moderately halophilic Paenibacillus alvei Electrospinning ; Biofilm ; Chemistry ; Food science ; Bacteria ; Materials science ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Microbiology ; Chemical engineering ; Polymer ; Biology ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Enzyme Production and Characterization
Authors: Vishnu Kumar Sahu | Anil Kumar Soni | Kavindra Kumar Mishra | Rajesh K. Singh
Source: Archives of Pharmacology and Therapeutics (article, 2023-02-18)
Field: Chemistry — Organic Chemistry

Application of Halides Complexes of Ruthenium (II) in Metallopharmaceuticals and in Material Science: Part-I Ruthenium readily forms coordinate-complexes and these complexes have their applications in diverse fields. A survey of literature shows that designing of new ligands that can be complexed with Ruthenium (Ru) in various oxidation states can lead to development of new materials with diverse applications. In 21st century the gravity of approach of material science together with computer science has shifted from, how to make a molecule to what molecule to make, in other words molecular design. And now these are also quantized. As we know that physics, chemistry, and biology were explored at atomic levels and finally mathematical data were fed to grow required software for aimed simulations. The aim of present study is to study halides and mixed halides of Ru(II), which more precisely can help in the development of new Ru(II) complexes of desired application and or can help in fine tuning the property of pre-existing Ru(II) complexes. Thus, this study of atomistic details of halides of Ru(II) compounds along with construction of molecular orbital diagram at a glance will provide an insight of physicochemical, biochemical, electrochemical, thermochemical, magnetic, spectrochemical, catalytic, photoactive, and materialistic details. And this will help to solve the difficulties of synthesis of various complexes yet not synthesized. We know that all chemical reaction of complex compounds will be affected firstly by availability of vacant orbital(s) on metal ion (Ru2+) and secondly by the easiness of donation of electron pair(s) by ligands as we have also studied cloud-expanding effect, nephelauxetic effect, and electrochemical series of these Ruthenium(II) halides. The substitution reaction of complex compounds will also be mechanized and new substitution products (compounds) can also be prepared as topological analysis have also been made, those yet cannot synthesize by ordinary methods in required time and required cost too. Hence the halides of Ru(II) studied firstly. With the help of results of these studies, we will able to study complexation of these halides with selective ligands to form selective complex compounds of Ru(II) yet not prepared or have difficulties in preparation. Ruthenium ; Halide ; Chemistry ; Nanotechnology ; Molecule ; Coordination complex ; Computational chemistry ; Catalysis ; Combinatorial chemistry ; Metal ; Materials science ; Organic chemistry Inorganic and Organometallic Chemistry ; Metal complexes synthesis and properties ; Thermal and Kinetic Analysis
Authors: Qian Zhang | Wanyin Ge | Xinmeng Zhang | Yie Tian | Zheng Yin
Source: Journal of Alloys and Compounds (article, 2023-08-19)
Field: Materials Science — Materials Chemistry

Silicon-based nanoparticles grafted lanthanide coordination polymer phosphor: Facile synthesis, formation process and white light-emitting diodes Phosphor ; Chromaticity ; Materials science ; Light-emitting diode ; Nanoparticle ; Optoelectronics ; Diode ; Silicon ; Lanthanide ; Polymer ; Nanotechnology ; Ion ; Chemistry ; Optics ; Organic chemistry ; Composite material Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Ammonia Synthesis and Nitrogen Reduction
Authors: Thi-Bao-Tien Tran | Te‐Hua Fang | Dinh-Quan Doan
Source: Mechanics of Materials (article, 2023-03-02)
Field: Materials Science — Materials Chemistry

Effects of surface defects on mechanical properties and fracture mechanism of gallium selenide/graphene heterostructure Materials science ; Graphene ; Heterojunction ; Nanotechnology ; Flexible electronics ; Stacking ; Anisotropy ; Modulus ; Optoelectronics ; Substrate (aquarium) ; Strain engineering ; Composite material ; Optics ; Silicon 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Lars Grunenberg | Gökçen Savaşçı | Sebastian T. Emmerling | Fabian Heck | Afonso Cima Bergesch | Christian Ochsenfeld | Bettina V. Lotsch
Source: ChemRxiv (preprint, 2023-03-13)
Field: Materials Science — Materials Chemistry

Post-synthetic Transformation of Imine- into Nitrone-linked Covalent Organic Frameworks for Atmospheric Water Harvesting at Decreased Humidity Herein, we report a facile post-synthetic linkage conversion method giving synthetic access to nitrone-linked covalent organic frameworks from imine- and amine-linked COFs. The new, 2D nitrone-linked covalent organic frameworks, NO-PI-3-COF and NO-TTI-COF are obtained with high crystallinity and large surface areas. Nitrone-modified pore channels induce capillary condensation of water vapor at 20% lower humidity compared to their amine- or imine-linked precursor COFs. Thus, the topochemical transformation to nitrone linkages constitutes an attractive approach to post-synthetically fine-tune water adsorption properties in framework materials. Imine ; Nitrone ; Covalent bond ; Covalent organic framework ; Crystallinity ; Adsorption ; Amine gas treating ; Materials science ; Chemical engineering ; Chemistry ; Organic chemistry ; Polymer chemistry ; Composite material ; Catalysis Covalent Organic Framework Applications ; Advanced Photocatalysis Techniques ; Solar-Powered Water Purification Methods
Authors: Daniel Maldonado‐Lopez | José L. Mendoza-Cortés
Source: Physica Scripta (article, 2023-08-30)
Field: Materials Science — Materials Chemistry

Exquisite control of electronic and spintronic properties on highly porous Covalent Organic Frameworks (COFs): transition metal intercalation in bilayers Abstract Two-dimensional covalent organic frameworks (2D COFs) are crystalline organic porous materials stacked in a layered fashion. In general, these materials have excellent structural tunability, which can be achieved through the various tools of organic synthesis. Their layered and porous nature makes them attractive candidates for electronics, optoelectronics, and catalysis. However, their application is still limited due to relatively poor π -delocalization and practical applications require controlling and tuning their electronic structure. In this paper, using hybrid density functional theory, we computationally explore a novel 2D COF architecture, consisting of only two crystalline atomic layers made of benzene, boroxine, and triazine rings. We study the intercalation of first-row transition metals in the bilayer to enhance and fine-tune their electronic and magnetic behavior. This resulted in the development of one pristine bilayer, 63 intercalated bilayers, and one trilayer 2D COF. We found that the concentration and position of transition metals in the structure can drastically change the 2D COFs’ electronic, magnetic, and spintronic features. Based on their spin-polarized electronic properties, these transition metal-intercalated 2D COFs have potential applications as water splitting catalysts, direct semiconductors in the visible range, half metals, half semiconductors, and bipolar magnetic semiconductors. Materials science ; Spintronics ; Semiconductor ; Bilayer ; Nanotechnology ; Transition metal ; Organic semiconductor ; Delocalized electron ; Density functional theory ; Covalent bond ; Chemical physics ; Optoelectronics ; Condensed matter physics ; Catalysis ; Membrane ; Computational chemistry ; Chemistry ; Ferromagnetism ; Organic chemistry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Graphene research and applications
Authors: Ty Balduf | James D. Blakemore | Marco Caricato
Source: The Journal of Physical Chemistry A (article, 2023-07-12)
Field: Chemistry — Inorganic Chemistry

Computational Insights into the Influence of Ligands on Hydrogen Generation with [Cp*Rh] Hydrides This work reports a computational investigation of the effect of ancillary ligands on the activity of an Rh catalyst for hydrogen evolution based on the [Cp*Rh] motif (Cp* = η<sup>5</sup>-pentamethylcyclopentadienyl). Specifically, we investigate why a bipyridyl (bpy) ligand leads to H<sub>2</sub> generation but diphenylphosphino-based (dpp) ligands do not. We compare the full ligands to simplified models and systematically vary structural features to ascertain their effect on the reaction energy of each catalytic step. The calculations based on density functional theory show that the main effect on reactivity is the choice of linker atom, followed by its coordination. In particular, P stabilizes the intermediate Rh-hydride species by donating electron density to the Rh, thus inhibiting the reaction toward H<sub>2</sub> generation. Conversely, N, a more electron-withdrawing center, favors H<sub>2</sub> generation at the price of destabilizing the hydride intermediate, which cannot be isolated experimentally and makes determining the mechanism of this reaction more difficult. We also find that the steric effects of bulky substituents on the main ligand scaffold can lead to large effects on the reactivity, which may be challenging to fine-tune. On the other hand, structural features like the bite angle of the bidentate ligand have a much smaller impact on reactivity. Therefore, we propose that the choice of linker atom is key for the catalytic activity of this species, which can be further fine-tuned by a proper choice of electron-directing groups on the ligand scaffold. Chemistry ; Reactivity (psychology) ; Steric effects ; Hydride ; Ligand (biochemistry) ; Density functional theory ; Denticity ; Catalysis ; Linker ; Hydrogen atom ; Stereochemistry ; Oxidative addition ; Computational chemistry ; Combinatorial chemistry ; Hydrogen ; Metal ; Organic chemistry ; Alkyl Asymmetric Hydrogenation and Catalysis ; Electrocatalysts for Energy Conversion ; Carbon dioxide utilization in catalysis
Authors: Jiwon Jang | Youngjin Bae | Seunghoon Shin
Source: Organic Letters (article, 2023-05-23)
Field: Chemistry — Organic Chemistry

Enantioselective Sulfonium–Claisen Rearrangement with Cinnamyl Thioethers Sulfonium-Claisen rearrangement leveraged by the gold-catalyzed formation of allyl sulfonium intermediates has enabled an exceptional level of regio- and enantiocontrol for the synthesis of skipped 1,4-dienes. However, the application of cinnamyl thioether derivatives to the sulfonium-Claisen rearrangement has been unsuccessful so far due to the extensive dissociation of the cinnamyl cation. By fine-tuning bisphosphine ligands, we were able to engage cinnamyl thioethers in the [3,3]-sigmatropic rearrangement, delivering the desired 1,4-dienes in a highly enantioselective manner and in good yields. The resulting products could be transformed into optically active 2-chromanones and 4<i>H</i>-chromenes having a vinyl moiety. Sulfonium ; Chemistry ; Enantioselective synthesis ; Thioether ; Claisen rearrangement ; Moiety ; Sigmatropic reaction ; Organic chemistry ; Stereochemistry ; Combinatorial chemistry ; Catalysis Sulfur-Based Synthesis Techniques ; Catalytic Alkyne Reactions ; Cyclopropane Reaction Mechanisms
Authors: Amir Naghizadeh | Mohammad Salehi | Leila Mivehi
Source: Journal of Polymer Research (article, 2023-05-29)
Field: Materials Science — Biomaterials

Response surface methodology study of extended-time metformin/Glibenclamide drug delivery system from polycaprolactone/Polyethylene glycol electrospun nanofibers Glibenclamide ; Drug delivery ; Materials science ; Polyethylene glycol ; Polycaprolactone ; Nanofiber ; Electrospinning ; Polymer ; Nanotechnology ; Controlled release ; PEG ratio ; Biomedical engineering ; Chemical engineering ; Composite material ; Medicine ; Diabetes mellitus Electrospun Nanofibers in Biomedical Applications ; Parkinson's Disease Mechanisms and Treatments ; 3D Printing in Biomedical Research
Authors: Y.T. Poornima Pieris | Harith Ranathunga | Champika V. Hettiarachchi Perera | R. Ishanie
Source: ChemistrySelect (article, 2023-08-23)
Field: Chemistry — Inorganic Chemistry

Aniline‐Doped MOF‐199 in MOF‐Sensitized Solar Cells Abstract Metal‐organic framework (MOF)‐sensitized solar cells (MSSC) were fabricated using aniline‐doped MOF‐199. The light harvesting and semiconductor properties of MOF‐199 were fine‐tuned by introducing aniline as guest molecules. After doping with aniline structural changes were not depicted in the powder X‐ray diffraction pattern confirming the undisturbed 3D framework of MOF‐199. A clear color change was observed after doping due to which enhanced absorbance peaks were observed in the UV‐visible spectra. The modified MOF‐199 was then utilized in MOF‐sensitized solar cells as the light‐absorbing material that demonstrated a 73 % enhancement in the overall device efficiency when compared to MSSC fabricated with unmodified/neat MOF‐199. Aniline ; Materials science ; Doping ; Metal-organic framework ; Chemical engineering ; Absorbance ; Molecule ; Optoelectronics ; Powder diffraction ; Nanotechnology ; Chemistry ; Physical chemistry ; Organic chemistry ; Crystallography ; Chromatography ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: L.-P. Schmidt | Hartmut Hillmer | Róbert Brunner
Source: Photonics (article, 2023-10-03)
Field: Materials Science — Surfaces, Coatings and Films

Tailoring Wavelength-Selective Diffraction Efficiency Using Triple-Layer Double-Relief Blazed Gratings Incorporating Materials with Intersecting Dispersion Curves Diffractive optical elements (DOEs) fundamentally provide the possibility to simultaneously utilize multiple orders for different imaging functions within a system. However, to take advantage of this property, it is necessary to tailor the assignment of specific wavelengths or wavelength ranges with high diffraction efficiency to specific diffraction orders. To achieve this wavelength-selective assignment to different orders, simple diffractive profile shapes are not suitable; instead, multilayer DOEs are required. In this study, we conducted theoretical, scalar investigations on the diffraction efficiency of triple-layer double-relief DOEs for the purpose of tailored wavelength selectivity. Specific materials such as nanocomposites, layer materials, and high-refractive-index liquids with strong dispersion were included, in addition to inorganic glasses, to enable wide design freedom for wavelength selectivity across multiple orders. To simultaneously account for both positive and negative orders, specific material combinations featuring intersecting or touching dispersion curves were utilized. For various material combinations, we calculated significantly different efficiency profiles for multiple orders by varying the relief depths. Further, we discuss the possibility of fine-tuning the efficiency profiles by using high-index liquids as an intermediate layer between two solid profiles, whose dispersion properties can be varied continuously or at least in small steps. Diffraction efficiency ; Diffraction ; Materials science ; Wavelength ; Optics ; Dispersion (optics) ; Refractive index ; Diffraction grating ; Grating ; Optoelectronics ; Physics Optical Coatings and Gratings ; Photonic and Optical Devices ; Advanced Optical Imaging Technologies
Authors: Bradley D. Frank | Sara Nagelberg | Agata W. Baryzewska | Pablo Simón Marqués | Markus Antonietti | Mathias Kolle | Lukas Zeininger
Source: Advanced Optical Materials (article, 2023-07-23)
Field: Materials Science — Materials Chemistry

Morphology‐Directed Light Emission from Fluorescent Janus Colloids for Programmable Chemical‐To‐Optical Signal Transduction Abstract Materials capable of dynamically and reversibly altering their emission are relevant for numerous optical applications. Here, the anisotropic morphology‐directed light emission from fluorescent Janus emulsion droplets, an intrinsically chemo‐responsive material platform, is investigated. Informed by experimental observations of morphology‐dependent optical confinement of internally emitted light within the higher refractive index phases, ray‐tracing is used to predict and fine‐tune the droplets’ optical properties and their ability to concentrate light. Theoretical prediction and closely matching experimental results show that the collection of incident light and the confinement of emitted light in the internal droplet phase due to total internal reflection both contribute to the droplets’ anisotropic light emission profile. A novel ratiometric dual‐angle fluorescence detection approach that exploits the gravitational alignment of the droplets is implemented to quantify the morphology‐dependent large‐scale chemically‐induced modulation of the anisotropic emission of droplet layers. Relevant emulsion design parameters are systematically examined to enhance the signal‐to‐noise ratio, and a second emitter is co‐compartmentalized inside the droplets to amplify the anisotropic light confinement via an absorption–emission cascade. Preferential excitation of dyes in proximity to the internal droplet interface enhances the collected light intensity, demonstrating that dye‐loaded Janus emulsion droplets function as stimuli‐responsive, tunable, fluorescent optical elements. Materials science ; Light emission ; Optics ; Absorption (acoustics) ; Fluorescence ; Optoelectronics ; Anisotropy ; Janus ; Ray ; Total internal reflection ; Nanotechnology ; Physics Pickering emulsions and particle stabilization ; Micro and Nano Robotics
Authors: Jie Wang | Xiuling Zhao | Hui Zhang | Yang Chen | Zijun Bie
Source: Microchimica Acta (article, 2023-11-30)
Field: Chemistry — Spectroscopy

In situ digestion-assisted multi-template imprinted nanoparticles for efficient analysis of protein phosphorylation In situ ; Nanoparticle ; Digestion (alchemy) ; Materials science ; Chemistry ; Nanotechnology ; Chromatography ; Organic chemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development