jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Caleb M. Bunton
Source: SMU Scholar (Southern Methodist University) (article, 2020-01-01)
Field: Materials Science — Polymers and Plastics

I. Non-Degradable Polysiloxane Networks for Controlled Release Applications, and II. Additive Free, Degradable Silyl-Ether Furyl-Maleimide Networks I. Two different series of non–degradable polysiloxane networks were prepared for the encapsulation and controlled release of a small molecule agent. For the first series, hydrosilylation was utilized to prepare networks of varying crosslink densities, as determined from swelling studies, from vinyl terminated and silylhydride functional poly(dimethyl)siloxanes. For the second series, the thiol-ene reaction was utilized to prepare networks of varying crosslink densities, as determined from swelling studies, from vinyl terminated and mercaptopropyl functional poly(dimethyl)siloxanes. Nile red dye was used as an encapsulated agent and dye release from each series of networks was measured using UV–vis spectroscopy to determine controllability of encapsulated agent release from each network series through crosslink densities and thioether polar group concentration. In addition, the networks were analyzed via dielectric analysis to determine network polarity and its effect on dye release. Multi-layered network systems were also prepared to study the ability of producing delivery devices capable of utilizing varying crosslink densities to physically affect the directionality and amount of encapsulated agent release. II. A series of additive free, hydrolytically degradable furyl–maleimide networks were prepared for the encapsulation and controlled release of a small molecule agent. The Diels–Alder vii reaction was utilized to prepare networks with varying degradation rates using a tri–functional furyl silane, with either a bi-functional maleimide silane, or a bi-functional maleimide disiloxane. The thermal characteristics of the networks were studied through Differential Scanning Calorimetry to determine crosslinking reaction completion and material characteristics. Degradation rates for the networks were determined through mass loss studies in buffered saline at 37 °C. Disodium fluorescein dye was used as an encapsulated agent and dye release from the networks was measured using UV–vis spectroscopy. The primary product of degradation for the networks was characterized by 1H NMR spectroscopy and synthesized through Diels–Alder chemistry. A toxicity study of the synthesized degradation product was performed via an MTT assay to determine its cellular toxicity. Maleimide ; Silyl ether ; Ether ; Polymer chemistry ; Chemistry ; Silylation ; Raft ; Polymer science ; Organic chemistry ; Polymer ; Polymerization ; Catalysis Polymer composites and self-healing ; Synthetic Organic Chemistry Methods ; Silicone and Siloxane Chemistry
Authors: Sergio Ayala
Source: eScholarship (California Digital Library) (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

PolyMOFs: A Novel Class of Polymer-Metal-Organic Framework Hybrid Materials The hybridization of crystalline, porous metal-organic frameworks (MOFs) with synthetic polymers has led to the development of unique composite materials that surpass the properties of the individual MOF and polymer components. To achieve molecular-level integration between these disparate materials, synthetic polymers containing organic linkers have been combined with inorganic building blocks for the preparation of a novel class of MOF-polymer composites, termed polyMOFs. These so-called polyMOFs merge the backbone of polymers with the lattice of the MOF to yield new materials with interesting characteristics. To promote the development of polyMOFs, the molecular arrangement of the polymers and the lattice constraints of the MOF must both be satisfied. This dissertation describes how the compatibility between MOF-architecture and polymer architecture dictate the ability to synthesize polyMOFs, and describes the emergent properties of these novel MOF-polymer materials.Chapter 2 describes the preparation of a Zr-polyMOF (UiO-66) using 1-dimensional, amorphous polymers of various alkyl-spacers, molecular weights, and dispersities. Under the appropriate conditions, a Zr-polyMOF with a unique, interlaced morphology, and hierarchical porosity was achieved.The concept of isoreticular (same-net) chemistry is applied to polyMOFs in Chapter 3. Linear polymers with laterally extended organic linkers afford isoreticular polyMOFs with larger pores and surface areas than described in previous works. Furthermore, it was determined that changing the position of polymer backbone connectors prevents the formation of Zr-polyMOFs, signifying the importance of polymer architecture for polyMOF formation.In Chapter 4, block copolymers containing MOF-forming linkers and morphology directing blocks were used to synthesize block co-polyMOFs (BCPMOFs) with controlled morphologies. The morphology of Zr-BCPMOFs could be manipulated by changing the weight fraction, connectivity, and the composition of the block co-polymer ligands. Moreover, the strategy of using block copolymers to direct morphology could be applied to Zn-polyMOFs, yielding materials with narrow sizes and uniform cubic shapes.Chapter 5 describes preliminary results for the preparation of multivariate (MTV) polyMOFs. Random copolymers containing two linkers of different axials length were used to synthesize MTV polyMOFs. Preparation of novel MTV-polyMOFs may have the potential to yield materials with controlled hierarchical porosity. Polymer ; Polymer architecture ; Metal-organic framework ; Materials science ; Amorphous solid ; Porosity ; Merge (version control) ; Alkyl ; Hybrid material ; Nanotechnology ; Polymer science ; Polymer chemistry ; Chemical engineering ; Chemistry ; Composite material ; Organic chemistry ; Adsorption ; Computer science ; Engineering Metal-Organic Frameworks: Synthesis and Applications
Authors: Jialuo Li
Source: OakTrust (Texas A&M University Libraries) (article, 2020-09-11)
Field: Chemistry — Inorganic Chemistry

Metal-Organic Frameworks (MOFs) Based Nano-Materials in the Applications as Sensors and Catalysts This dissertation begins with an introduction into the development of MOFs, particularly nano-sized MOFs and MOFs based metal nano-particles. (Chapter I) The reported synthetic strategies as well as their application in bio-related and catalyst field are discussed and perspectives on the promising future direction of this field are also presented. \n\nChapter II demonstrates that “turn-on” fluorescent sensors can be assembled by combining a fluorophore and a recognition moiety within a complex cavity of a multicomponent MOF. The selective binding of CN- to recognition moieties inhibited the energy transfer between the two moieties, resulting in a fluorescence “turn on” effect. The optimized MOF-sensor had a CN- detection limit of 0.05 µM, which is much lower than traditional CN- molecular fluorescent sensors (~0.2 µM).\n\nChapter III demonstrates that aggregation caused quenching of perylenes can be minimalized by molecular incorporation into metal-organic frameworks (MOFs). The average distance between perylene moieties was tuned by changing the linker ratios, thus controlling the fluorescence intensity, emission wavelength, and quantum yield. Taking advantage of the tunable fluorescence, inherent porosity, and high chemical stability of the parent MOF, utilization of the framework was able to be applied as a fluorescent sensor for oxygen detection in the gas phase. Ultimately, this work showed fast response times and good recyclability of the material.\n\nChapter IV demonstrates that the utility of a coordination cage as a nanoparticle container to encapsulate ruthenium nanoparticles and tune their crystalline structures. Using this method, a rare fcc crystalline structure was able to be formed. This nanoparticle-cage composite exhibited record-high catalytic activity toward ammonia borane dehydrogenation. In addition, it provided a strategy for the encapsulation of metal nanocrystals within a soluble molecular cage, forming homogeneous catalysts with unprecedented activity. \n\nThe main purpose of the work presented in this dissertation is to (1) explore the application of MOFs in the field of fluorescence sensors; (2) establish synthetic strategies for nano-sized MOFs; and (3) improve the catalytically performance of PCC supported metal nanoparticles. Building up on this work and the rapid development by others in this field, promising applications of MOFs in fluorescence sensors, bio-sensing, and clean energy generation are anticipated. Nano- ; Metal-organic framework ; Catalysis ; Nanotechnology ; Materials science ; Chemistry ; Organic chemistry ; Composite material ; Adsorption Metal-Organic Frameworks: Synthesis and Applications
Authors: Boris Bizet
Source: Oskar-Bordeaux (Universite de Bordeaux) (article, 2020-02-27)
Field: Materials Science — Biomaterials

Conception d'hybrides poly(hydroxy uréthane)s sans isocyanate poly(méthacrylate de butyle) en mini-émulsion et propriétés des films résultants L’objectif de cette these consiste au développement de polymères hybrides en dispersion aqueuse composés de poly(hydroxy uréthane)s – PHUs – issus d’huile végétale, et de poly(méthacrylate de butyle) – PolyBMA. La synthèse de bis-carbonates cycliques issus d’acides gras, ainsi que leur comportement en polymérisation en masse avec des diamines également issues d’acides gras, ont été étudiés dans un premier temps. Il a été montré que la structure du bis-carbonate cyclique influence la microstructure du poly(hydroxy uréthane) formé ainsi que les propriétés des poly(hydroxy uréthane)s résultants. Dans un second temps, la conception de dispersions aqueuses d’hybrides polymère-polymère PHU-PolyBMA a été réalisée via l’utilisation d’un procédé de miniémulsion. Des formulations à la fois non-réticulées et réticulées ont été développées et comparées en termes de cinétique, morphologie des particles, capacité à former des films et morphologie des films. D’une part, dans le cas des hybrides non-réticulés, il a été trouvé que le ratio entre le PHU et la phase acrylique jouait un rôle important dans la possibilité de former des films ainsi que la tendance à la ségrégation de phase. D’autre part, l’influence de la réticulation a été analysée et il a été montré qu’elle pouvait être une solution potentielle pour la conception de films plus homogènes, aux propriétés mécaniques modulables. Chemistry ; Polymer chemistry biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis
Authors: Reda M. Abdel‐Rahman | Wafa A. Bawazir
Source: Heteroatom Chemistry (article, 2020-07-23)
Field: Chemistry — Organic Chemistry

Synthesis of Some Novel Fluorinated/Nonfluorinated <i>α</i>-Amino Acids, Bearing 3-Thioxo-5-oxo-1,2,4-triazin-6-yl and Steroidal Moieties, and Evaluation of Their Amylolytic Effects against Some Fungi, Part-II Some new fluorinated/nonfluorinated α -amino acids bearing 3-thioxo-5-oxo-1,2,4-triazin-6-yl and steroidal moieties have been obtained from condensation of the corresponding amino-triazinones with the steroid (Epiandrosterone). This was followed by the addition of HCN and, finally, acidic hydrolysis. The structure of the targets was established from their elemental analysis and spectral data. The amylolytic activity of the new products was evaluated against some fungi. Chemistry ; Hydrolysis ; Condensation ; Amino acid ; Organic chemistry ; Elemental analysis ; Biochemistry Synthesis and Biological Evaluation ; Synthesis and Reactions of Organic Compounds ; Fluorine in Organic Chemistry
Authors: Maggie Haitian Wang
Source: Western CEDAR (Western Washington University) (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Plasmonic-based hybrid nanomaterial: from synthesis to application Gold nanoparticles, particularly gold nanorods, have been widely used as sensors and imaging agents due to their unique and tunable morphology-dependent properties and intriguing plasmonic resonance. However, the increasing need of new materials with enhanced properties and functionality led scientists to discover novel hybrid nanomaterials, which involves the formation of two or more components into one nanoplatform. Hence, gold nanorod-based hybrid nanomaterials exhibit simultaneous synergistic effects between the phenomenal plasmonic properties from gold nanorods and the intrinsic properties of the other constituents. The functionality of gold nanorod-based hybrid nanomaterials greatly increases due to its enhanced performance characteristics, which directly impacts the research interests in the chemical, biological, and environmental fields. In this work, we successfully fabricated several different types of gold nanorod-based hybrid nanomaterials: silica coated gold nanorods, metals-tipped silica coated gold nanorods, silica encapsulated silver coated gold nanorods, and silica encapsulated Pt plated gold nanorods. The fundamental understandings of each of these hybrid nanomaterials are investigated in terms of its mechanism and plasmonic properties, as well as its impact on various applications such as surface enhanced Raman scattering and catalysis. Nanomaterials ; Nanotechnology ; Plasmon ; Plasmonic nanoparticles ; Computer science ; Chemistry ; Nanoparticle ; Materials science ; Optoelectronics Nanoparticles: synthesis and applications ; Gold and Silver Nanoparticles Synthesis and Applications ; Water and Wastewater Treatment
Authors: Edgar González-Rodríguez | Miguel A. Abdo | Gabriel dos Passos Gomes | Suliman Ayad | Frankie D. White | Nikolay P. Tsvetkov | Kenneth Hanson | Igor V. Alabugin
Source: ChemRxiv (preprint, 2020-02-19)
Field: Chemistry — Organic Chemistry

Twofold π-Extension of Polyarenes via Double and Triple Radical Alkyne peri-Annulations: Radical Cascades Converging on the Same Aromatic Core A versatile synthetic route to distannyl-substituted polyarenes was developed via double radical periannulations. The cyclization precursors were equipped with propargylic OMe traceless directing groups (TDGs) for regioselective Sn-radical attack at the triple bonds. The two peri-annulations converge at a variety of polycyclic cores to yield expanded difunctionalized polycyclic aromatic hydrocarbons (PAHs). This approach can be extended to triple peri-annulations, where annulations are coupled with a radical cascade that connects two preexisting aromatic cores via a formal C-H activation step. The installed Bu3Sn groups serve as chemical handles for further functionalization via direct cross-coupling, iodination, or protodestannylation, and increase solubility of the products in organic olvents. Photophysical studies reveal that the Bu3Sn-substituted PAHs are moderately fluorescent, and their protodestannylation serves as a chemical switch for high fluorescence. DFT calculations identified the most likely possible mechanism of this complex chemical transformation involving two independent peri-cyclizations at the central core.&lt;br&gt; Chemistry ; Triple bond ; Alkyne ; Regioselectivity ; Yield (engineering) ; Combinatorial chemistry ; Halogenation ; Fluorescence ; Organic chemistry ; Double bond ; Materials science Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods
Authors: Valerio Cinà
Source: Nova Science Publishers (Nova Science Publishers, Inc.) (article, 2020-02-21)
Field: Chemistry — Organic Chemistry

SYNTHESIS AND APPLICATIONS OF NOVEL FULLERENES AND SILSESQUIOXANES BASED STRUCTURES Fullerene ; Chemistry ; Materials science ; Nanotechnology ; Polymer science ; Organic chemistry Synthesis and biological activity ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Majid Seifi | Sepideh Mousavi
Source: Pizhūhish/hā-yi nuvīn-i fīzīk (article, 2020-02-01)
Field: Materials Science — Materials Chemistry

Effect of temperature, various sources of brimstone avd PH on Cadmium sulfide nanoparticles structure Effect of temperature, various sources of brimstone avd PH on Cadmium sulfide nanoparticles structure Cadmium sulfide ; Cadmium ; Nanoparticle ; Lead sulfide ; Sulfide ; Chemistry ; Materials science ; Chemical engineering ; Inorganic chemistry ; Nanotechnology ; Organic chemistry Chemical and Physical Properties of Materials ; Laser-Ablation Synthesis of Nanoparticles ; Quantum Dots Synthesis And Properties
Authors: Garance Dejouy | Kévin Renault | Quentin Bonnin | Arnaud Chevalier | Cédric Michaudet | Michel Picquet | Ibai E. Valverde | Anthony Romieu
Source: ChemRxiv (preprint, 2020-07-07)
Field: Chemistry — Organic Chemistry

A Novel Enzyme-Triggered Domino Reaction Producing Fluorescent Quinoxalin-2(1H)-One-Based Heterocycles &lt;div&gt;A simple and effective biocompatible domino reaction triggered by a model protease and leading to formation of strongly fluorescent quinoxalin-2(1H)-one N-heterocycles is described. Some positive attributes including versatility and ability to provide outstanding fluorescence "OFF-ON" responses were revealed by this work. They open the way for practical applications of this novel type of "covalent-assembly" based fluorescent probes in the fields of sensing and bioimaging.&lt;/div&gt; Fluorescence ; Domino ; Biocompatible material ; Covalent bond ; Combinatorial chemistry ; Cascade reaction ; Chemistry ; Protease ; Enzyme ; Nanotechnology ; Biophysics ; Materials science ; Biochemistry ; Catalysis ; Biology ; Organic chemistry ; Engineering ; Physics ; Biomedical engineering Synthesis and Biological Evaluation ; Click Chemistry and Applications ; Oxidative Organic Chemistry Reactions
Authors: Pengbo Lyu | Guillaume Maurin
Source: ChemRxiv (preprint, 2020-11-19)
Field: Chemistry — Inorganic Chemistry

H2S Stability of Metal-Organic Frameworks: A Computational Assessment &lt;p&gt;The H&lt;sub&gt;2&lt;/sub&gt;S stability of a range of MOFs was systematically assessed by first-principle calculations. The most likely degradation mechanism was first determined and we identified the rate constant of the degradation reaction as a reliable descriptor for characterizing the H&lt;sub&gt;2&lt;/sub&gt;S stability of MOFs. A qualitative H&lt;sub&gt;2&lt;/sub&gt;S stability ranking was thus established for the list of investigated materials. Elemental structure-stability relationships were further envisaged considering several variables including the nature of the linkers and their grafted functional groups, the pore size, the nature of metal sites and the presence/nature of coordinatively unsaturated sites. This knowledge enabled the anticipation of the H&lt;sub&gt;2&lt;/sub&gt;S stability of one prototypical MOF, e.g. MIL-91(Ti), which has been previously proposed as a good candidate for CO&lt;sub&gt;2&lt;/sub&gt; capture. This computational strategy enables an accurate and easy handling assessment of the H&lt;sub&gt;2&lt;/sub&gt;S stability of MOFs and offers a solid alternative to experimental characterizations that require the manipulation of a highly toxic and corrosive molecule. &lt;/p&gt; Degradation (telecommunications) ; Metal-organic framework ; Stability (learning theory) ; Chemistry ; Metal ; Molecule ; Materials science ; Nanotechnology ; Computational chemistry ; Physical chemistry ; Computer science ; Organic chemistry ; Machine learning Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Industrial Gas Emission Control
Authors: Xuyao Han | C Yuan | Binghan Hou | Lujia Liu | H Li | Y Liu | Y Cui
Source:  (preprint, 2020-10-11)
Field: Materials Science — Materials Chemistry

Chiral covalent organic frameworks: design, synthesis and property Covalent organic frameworks (COFs) are constructed using reticular chemistry with the building blocks being connected via covalent bonds and have emerged as a new series of porous materials for multitudinous applications. Most COFs reported to date are achiral, and only a small fraction of COFs with chiral nature are reported. This review covers the recent advances in the field of chiral COFs (CCOFs), including their design principles and synthetic strategies, structural studies, and potential applications in asymmetric catalysis, enantioselective separation, and chiral recognition. Finally, we illustrate the remaining challenges and future opportunities in this field. Enantioselective synthesis ; Covalent bond ; Dynamic covalent chemistry ; Nanotechnology ; Organocatalysis ; Combinatorial chemistry ; Design elements and principles ; Chirality (physics) ; Chemistry ; Catalysis ; Materials science ; Computer science ; Organic chemistry ; Molecule ; Physics ; Supramolecular chemistry ; Chiral symmetry Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions
Authors: Ernesta Heinrich
Source: Gutenberg Open Science (article, 2020-01-01)
Field: Chemistry — Inorganic Chemistry

Molecular design and synthesis of asymmetrically extended molecules optimized for the process of annihilation upconversion XXXV, 133 Seiten Annihilation ; Photon upconversion ; Process (computing) ; Molecule ; Computer science ; Chemistry ; Physics ; Materials science ; Optoelectronics ; Nanotechnology ; Nuclear physics ; Quantum mechanics ; Programming language Inorganic Chemistry and Materials ; Luminescence Properties of Advanced Materials ; Boron Compounds in Chemistry
Authors: Romain Gaillac | Pluton Pullumbi | Thomas D. Bennett | François‐Xavier Coudert
Source: ChemRxiv (preprint, 2020-07-14)
Field: Chemistry — Inorganic Chemistry

Structure of Metal–Organic Framework Glasses by Ab Initio Molecular Dynamics While metal–organic frameworks have been mostly studied in their crystalline form, recent advances have been made on their amorphous phases, both in fundamental understanding and in relation to possible applications. In particular, the zeolitic imidazolate (ZIF) glasses, that can be obtained from quenching liquid ZIFs, have shown promise. However, the details of their microscopic structure are very hard to probe experimentally. Here we use ab initio molecular dynamics simulations to investigate the nature of the ZIF glasses obtained from quenching molten ZIFs in silico. Through computational modeling of the melt–quench process on three different ZIF crystals, we aim to understand the effect of topology and chemistry upon the structure of the glass, compared to crystalline precursor and high temperature liquid. It is the first direct computational description of MOF glasses at the quantum chemical level. Zeolitic imidazolate framework ; Ab initio ; Molecular dynamics ; Quenching (fluorescence) ; Amorphous solid ; Amorphous metal ; Chemical physics ; Materials science ; Metal-organic framework ; Nanotechnology ; Computational chemistry ; Chemistry ; Physical chemistry ; Crystallography ; Physics ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes
Authors: Lauren E. Mazur
Source: W&M Publish (College of William & Mary) (article, 2020-01-01)
Field: Chemistry — Organic Chemistry

Synthesis and Investigation of Asymmetric Diyne and Polyyne Compounds for Biological Activity This research involves the synthesis and investigation of asymmetric diyne and polyyne compounds for biological activity. Antimicrobial resistance poses a constantly increasing threat to society. Therefore, it is vital to synthesize new medications as the current treatments become ineffective. Asymmetric diynes and polyynes, molecules containing multiple conjugated acetylenic units, have been isolated in nature and demonstrate a wide range of biological properties. Overall, this thesis discusses the application of the solid-supported Glaser-Hay coupling to synthesize asymmetric diynes and polyynes, Products are then tested for a variety of biological properties. Studying the activity of this class of molecules is critical, as they have potential downstream applications in drug discovery and disease treatment. Chemistry Cyclization and Aryne Chemistry ; Synthetic Organic Chemistry Methods ; Chemical synthesis and alkaloids