jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Pierre Frangville | Shiv Kumar | Michel Gelbcke | Kristof Van Hecke | F. Meyer
Source: Molecules (article, 2021-12-14)
Field: Materials Science — Materials Chemistry

Stimuli Responsive Materials Supported by Orthogonal Hydrogen and Halogen Bonding or I···Alkene Interaction Smart materials represent an elegant class of (macro)-molecules endowed with the ability to react to chemical/physical changes in the environment. Herein, we prepared new photo responsive azobenzenes possessing halogen bond donor groups. The X-ray structures of two molecules highlight supramolecular organizations governed by unusual noncovalent bonds. In azo dye I-azo-NO<sub>2</sub>, the nitro group is engaged in orthogonal H···O···I halogen and hydrogen bonding, linking the units in parallel undulating chains. As far as compound I-azo-NH-MMA is concerned, a non-centrosymmetric pattern is formed due to a very rare I···π interaction involving the alkene group supplemented by hydrogen bonds. The Cambridge Structural Database contains only four structures showing the same I···CH<sub>2</sub>=C contact. For all compounds, an <sup>19</sup>F-NMR spectroscopic analysis confirms the formation of halogen bonds in solution through a recognition process with chloride anion, and the reversible photo-responsiveness is demonstrated upon exposing a solution to UV light irradiation. Finally, the intermediate I-azo-NH<sub>2</sub> also shows a pronounced color change due to pH variation. These azobenzenes are thereby attractive building blocks to design future multi-stimuli responsive materials for highly functional devices. Hydrogen bond ; Alkene ; Chemistry ; Molecule ; Non-covalent interactions ; Supramolecular chemistry ; Halogen bond ; Photochemistry ; Halogen ; Azobenzene ; Polymer chemistry ; Crystallography ; Organic chemistry ; Alkyl ; Catalysis Luminescence and Fluorescent Materials ; Crystallography and molecular interactions ; Photochromic and Fluorescence Chemistry
Authors: Muttaqin Muttaqin | Farid Imam Hidayat
Source: Jurnal Natural (article, 2021-10-25)
Field: Chemistry — Inorganic Chemistry

A modest method of synthesis Cu- based metal-organic frameworks using benzene dicarbocxylate as a ligan for promising candidate of flue gas CO2 adsorption Metal organic framework (MOF) is one of extraordinary materials in many technical field applications. One of them is as CO2 gas adsorbent. We studied, synthesized, and characterized Copper-based material, known as Metal organic frameworks (MOFs), using a solvothermal-based modification method. Copper salt (Cu (NO3)2. 3H2O) and benzene dicarboxylic acid (H2BDC) were mixed and then heated in an oven at 120°C, to produce low impurities, small pore and uniform particle size of materials called CuBDC. Infrared spectroscopy and XRD data confirmed the formation of CuBDC. Furthermore, the result showed that CuBDC frameworks have good thermal stability up to 330°C. Thereafter SEM picture showed random, layered, and asymmetrical corners structure which is typical of triclinic crystal system. Lastly, specific surface areas and the porosity were analyzed using The Brunauer-Emmett-Teller (BET) method. It recorded 485 m2.g-1 of surface area while average pore volume and average pore size are 0.16 cm3.g-1 and 5.9 Å respectively. @font-face {font-family:"Cambria Math"; panose-1:2 4 5 3 5 4 6 3 2 4; mso-font-charset:0; mso-generic-font-family:roman; mso-font-pitch:variable; mso-font-signature:-536869121 1107305727 33554432 0 415 0;}p.MsoNormal, li.MsoNormal, div.MsoNormal {mso-style-unhide:no; mso-style-qformat:yes; mso-style-parent:""; margin:0cm; mso-pagination:widow-orphan; font-size:12.0pt; font-family:"Times New Roman",serif; mso-fareast-font-family:"Times New Roman"; mso-ansi-language:EN-US;}.MsoChpDefault {mso-style-type:export-only; mso-default-props:yes; font-size:10.0pt; mso-ansi-font-size:10.0pt; mso-bidi-font-size:10.0pt; mso-ansi-language:IN; mso-fareast-language:IN;}div.WordSection1 {page:WordSection1;} Adsorption ; Copper ; Thermal stability ; Triclinic crystal system ; Benzene ; Porosity ; Materials science ; BET theory ; Metal-organic framework ; Specific surface area ; Mineralogy ; Analytical Chemistry (journal) ; Chemical engineering ; Chemistry ; Crystal structure ; Crystallography ; Composite material ; Organic chemistry ; Metallurgy Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Membrane Separation and Gas Transport
Authors: Abdulrahman A. Alsimaree | Omar M. Alatawi | Paul G. Waddell | David P. Day | Nawaf I. Alsenani | Julian G. Knight
Source: Crystals (article, 2021-09-10)
Field: Materials Science — Materials Chemistry

Pyrrolylquinoline-BF2 and BPh2 BODIPY-Type Analogues: Synthesis, Structural Analysis and Photophysical Properties Two new pyrrolylquinoline-substituted heteroaromatic-containing compounds bearing a central boron bridge have been prepared by a short, high-yielding sequence consisting of Suzuki-coupling of 8-bromoquinoline and N-Boc 2-pyrroleboronic acid, thermolytic tert-butyloxycarbonyl deprotection, and subsequent boron chelation (either using boron trifluoride or triphenylborane). Both derivatives display longer wavelength absorption maxima (λabsmax) than a previously reported indolopyridine-BPh2 analogue, in agreement with the smaller HOMO-LUMO energy gap predicted by DFT quantum chemical calculations. Both of the pyrrolylquinoline-boron chelates display weak emission (quantum yields 0.3–0.9%) and the BPh2 complex displays a very broad, long-wavelength emission (λemmax = 715 nm, MeCN), which may be due to dimer emission and results in a large pseudo-Stokes’ shift (7753 cm−1) for this compound. Boron trifluoride ; BODIPY ; Boron ; Dimer ; Photochemistry ; Chemistry ; Fluorescence ; Chelation ; Stokes shift ; Wavelength ; Absorption (acoustics) ; HOMO/LUMO ; Materials science ; Molecule ; Inorganic chemistry ; Organic chemistry ; Optoelectronics ; Physics Luminescence and Fluorescent Materials ; Molecular Sensors and Ion Detection ; Organic Light-Emitting Diodes Research
Authors: Leriman Zeybel | Dursun Ali Köse
Source: TURKISH JOURNAL OF CHEMISTRY (article, 2021-04-30)
Field: Materials Science — Materials Chemistry

Novel mixed ligand coordination compounds of some rare earth metal cations containing acesulfamato/N,N-diethylnicotinamide The mixed ligand coordination compounds containing acesulfamato and <i>N,N</i> -diethylnicotinamide biomolecules of some rare earth metal cations (Eu<sup>3+</sup>, Tb<sup>3+</sup>, Ho<sup>3+</sup>, Er<sup>3+</sup> and Yb<sup>3+</sup>) were synthesized, and their structural properties were investigated. Possible structural formulas have been proposed by determining the chemical composition of molecules (elemental analysis), binding properties (infrared spectroscopy, mass analysis, solid-state UV-vis spectroscopy), thermal degradation properties (TGA / DTA curves). Based on the data collected, it is suggested that rare earth metal cations with a 3+ oxidation state have sextet coordination. The geometries of the structures were thought to be distorted octahedral. The charge balance of the coordination sphere is balanced by a monoanionic acesulfamato located outside the coordination sphere. When the thermal behaviours of the complexes were examined, it was determined that the compounds with Eu<sup>3+</sup>, Tb<sup>3+</sup>, and Yb<sup>3+</sup> metal cations contained one hydrate water outside the coordination sphere. Hydrate waters do not exist in the Ho<sup>3+</sup> and Er<sup>3+</sup> metal cation-centred complexes. At the end of the thermal decomposition analysis of all complex structures, it was determined that they leave the relevant metal oxides in the reaction vessels as final decomposition products. Chemistry ; Coordination sphere ; Hydrate ; Metal ; Coordination complex ; Thermal decomposition ; Octahedron ; Ligand (biochemistry) ; Coordination number ; Inorganic chemistry ; Molecule ; Infrared spectroscopy ; Crystallography ; Thermal analysis ; Lanthanide ; Oxidation state ; Metal ions in aqueous solution ; Physical chemistry ; Crystal structure ; Ion ; Thermal ; Organic chemistry Lanthanide and Transition Metal Complexes ; Chemical Thermodynamics and Molecular Structure ; Crystal structures of chemical compounds
Authors: Yeşim Dağlıoğlu | Betül Yılmaz Öztürk
Source: Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2021-12-01)
Field: Materials Science — Materials Chemistry

Green Synthesis of Silver Nanoparticles Using Mandragora autumnalis; Its Characterization, Antioxidant and Antimicrobial Activities The green synthesis approach has benefits over traditional methods in silver nanoparticle synthesis that involve chemical agents interrelated environmental toxicity. For this reason, this approach has been preferred for the biosynthesis of silver nanoparticles (AgNPs). In addition, nanoparticles produced through plants are much more stable, large in size and shape range and can be biosynthesized in high amounts. Silver nanoparticles were synthesized from silver compound (AgNO3) using bioactive compounds of Mandragora autumnalis as capping and reducing agents. Synthesis nanoparticles (Ma-AgNPs) were characterized by SEM, TEM, X-ray diffraction and UV-vis absorption spectroscopy analyzes. X-ray diffraction analysis indicated that the nanoparticles had a crystalline structure. X-ray diffraction analysis demonstrated that the nanoparticles had a crystalline structure. In SEM and TEM images, the spherical shaped and average size of Ma-AgNPs is 20-30 nm. It has been noted that Ma-AgNPs show high antioxidant activity by using DPPH with Ascorbic acid as a standard. It showed a zone of inhibition against Gram positive (Bacillus subtilis, Staphylococcus aureus) and Gram negative (Escherichia coli and Pseudomonas aeruginosa) bacteria. Silver nanoparticle ; Nanoparticle ; Nuclear chemistry ; DPPH ; Ascorbic acid ; Antibacterial activity ; Bacillus subtilis ; Antioxidant ; Chemistry ; Antimicrobial ; Materials science ; Nanotechnology ; Bacteria ; Organic chemistry ; Food science ; Biology Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications
Authors: Abdulaziz Kaya
Source: Erzincan Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2021-03-31)
Field: Chemistry — Analytical Chemistry

Removal Of Crystal Violet Dye From Aqueous Solution with Pistachio Shell Powder: Optimization Of Process By Taguchi Method For environmental applications, the production of inexpensive but superior adsorbents is essential. The Taguchi method was applied as an experimental design in this paper to determine the optimum conditions for the removal of crystal violet dye using pistachio shell powder in batch experiments. The effects of pH (3–9), initial dye concentration (2–10 mg•L-1), contact time (30–360 mins) and adsorbent dose (0.25–4 g•L-1) were studied using an L16 orthogonal array in order to achieve the maximum dye removal. For a "the-larger-the-better" response, the percent dye removal was transformed into an accurate S/N ratio. In the studied range for various parameters, the optimal condition was found to be pH = 6, initial dye concentration=10 mg•L-1, contact time=360 mins and adsorbent dose = 4 g•L-1. Under the optimum conditions, dye removal percentage was obtained to be 93.6±0.1%. The analysis of variance results indicate that percentage contribution of control factor in descending order is adsorbent dose (33.17%) &gt; initial dye concentration (27.43%) &gt; pH (22.89%) &gt; contact time (16.52%). Taguchi methods ; Crystal violet ; Adsorption ; Orthogonal array ; Materials science ; Aqueous solution ; Nuclear chemistry ; Analytical Chemistry (journal) ; Chemistry ; Chromatography ; Composite material ; Organic chemistry Dye analysis and toxicity ; Water Quality Monitoring and Analysis
Authors: Wojciech Wegner | Jakub J. Zakrzewski | Mikołaj Żychowicz | Szymon Chorąży
Source: Scientific Reports (article, 2021-05-31)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Incorporation of expanded organic cations in dysprosium(III) borohydrides for achieving luminescent molecular nanomagnets Luminescent single-molecule magnets (SMMs) constitute a class of molecular materials offering optical insight into magnetic anisotropy, magnetic switching of emission, and magnetic luminescent thermometry. They are accessible using lanthanide(III) complexes with advanced organic ligands or metalloligands. We present a simple route to luminescent SMMs realized by the insertion of well-known organic cations, tetrabutylammonium and tetraphenylphosphonium, into dysprosium(III) borohydrides, the representatives of metal borohydrides investigated due to their hydrogen storage properties. We report two novel compounds, [n-Bu<sub>4</sub>N][Dy<sup>III</sup>(BH<sub>4</sub>)<sub>4</sub>] (1) and [Ph<sub>4</sub>P][Dy<sup>III</sup>(BH<sub>4</sub>)<sub>4</sub>] (2), involving Dy<sup>III</sup> centers surrounded by four pseudo-tetrahedrally arranged BH<sub>4</sub><sup>-</sup> ions. While 2 has higher symmetry and adopts a tetragonal unit cell (I4<sub>1</sub>/a), 1 crystallizes in a less symmetric monoclinic unit cell (P2<sub>1</sub>/c). They exhibit yellow room-temperature photoluminescence related to the f-f electronic transitions. Moreover, they reveal Dy<sup>III</sup>-centered magnetic anisotropy generated by the distorted arrangement of four borohydride anions. It leads to field-induced slow magnetic relaxation, well-observed for the magnetically diluted samples, [n-Bu<sub>4</sub>N][Y<sup>III</sup><sub>0.9</sub>Dy<sup>III</sup><sub>0.1</sub>(BH<sub>4</sub>)<sub>4</sub>] (1@Y) and [Ph<sub>4</sub>P][Y<sup>III</sup><sub>0.9</sub>Dy<sup>III</sup><sub>0.1</sub>(BH<sub>4</sub>)<sub>4</sub>] (2@Y). 1@Y exhibits an Orbach-type relaxation with an energy barrier of 26.4(5) K while only the onset of SMM features was found in 2@Y. The more pronounced single-ion anisotropy of Dy<sup>III</sup> complexes of 1 was confirmed by the results of the ab initio calculations performed for both 1-2 and the highly symmetrical inorganic Dy<sup>III</sup> borohydrides, α/β-Dy(BH<sub>4</sub>)<sub>3</sub>, 3 and 4. The magneto-luminescent character was achieved by the implementation of large organic cations that lower the symmetry of Dy<sup>III</sup> centers inducing single-ion anisotropy and separate them in the crystal lattice enabling the emission property. These findings are supported by the comparison with 3 and 4, crystalizing in cubic unit cells, which are not emissive and do not exhibit SMM behavior. Dysprosium ; Luminescence ; Crystallography ; Photoluminescence ; Lanthanide ; Monoclinic crystal system ; Magnetic anisotropy ; Tetragonal crystal system ; Nanomagnet ; Ion ; Chemistry ; Borohydride ; Materials science ; Crystal structure ; Inorganic chemistry ; Magnetization ; Magnetic field ; Physics Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Advanced NMR Techniques and Applications
Authors: Cristina Pizzolitto | Elena Ghedini | Somayeh Taghavi | Federica Menegazzo | Giuseppe Cruciani | Markus Peurla | Kari Eränen | Ivo Heinmaa | Atte Aho | Narendra Kumar | Dmitry Yu. Murzin | Tapio Salmi | Michela Signoretto
Source: Microporous and Mesoporous Materials (article, 2021-10-04)
Field: Materials Science — Materials Chemistry

Acid sites modulation of siliceous-based mesoporous material by post synthesis methods Mesoporous material ; Lewis acids and bases ; Levulinic acid ; Catalysis ; Physisorption ; Porosity ; Pyridine ; Chemical engineering ; Brønsted–Lowry acid–base theory ; Materials science ; Mesoporous silica ; Chemistry ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Organic chemistry Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion ; Supercapacitor Materials and Fabrication
Authors: Matthew C. Urquhart | Francesca Ercole | Andrew J. Clulow | Thomas P. Davis | Michael R. Whittaker | Ben J. Boyd | John F. Quinn
Source: Journal of Colloid and Interface Science (article, 2021-12-30)
Field: Chemistry — Organic Chemistry

Thiol-responsive lyotropic liquid crystals exhibit triggered phase re-arrangement and hydrogen sulfide (H2S) release Mesophase ; Hydrogen sulfide ; Lyotropic ; Amphiphile ; Chemistry ; Lyotropic liquid crystal ; Drug delivery ; Diallyl trisulfide ; Thiol ; Sulfide ; Chemical engineering ; Organic chemistry ; Phase (matter) ; Sulfur ; Polymer ; Liquid crystalline ; Biochemistry ; Copolymer Surfactants and Colloidal Systems ; Lipid Membrane Structure and Behavior ; Sulfur Compounds in Biology
Authors: Benedikt W. Grau | Maximilian Dill | Frank Hampel | Axel Kahnt | Norbert Jux | Svetlana B. Tsogoeva
Source: Angewandte Chemie (article, 2021-06-01)
Field: Chemistry — Organic Chemistry

Four‐Step Domino Reaction Enables Fully Controlled Non‐Statistical Synthesis of Hexaarylbenzene with Six Different Aryl Groups** Abstract Hexaarylbenzene (HAB) derivatives are versatile aromatic systems playing a significant role as chromophores, liquid crystalline materials, molecular receptors, molecular‐scale devices, organic light‐emitting diodes and candidates for organic electronics. Statistical synthesis of simple symmetrical HABs is known via cyclotrimerization or Diels–Alder reactions. By contrast, the synthesis of more complex, asymmetrical systems, and without involvement of statistical steps, remains an unsolved problem. Here we present a generally applicable synthetic strategy to access asymmetrical HAB via an atom‐economical and high‐yielding metal‐free four‐step domino reaction using nitrostyrenes and α,α‐dicyanoolefins as easily available starting materials. Resulting domino product—functionalized triarylbenzene (TAB)—can be used as a key starting compound to furnish asymmetrically substituted hexaarylbenzenes in high overall yield and without involvement of statistical steps. This straightforward domino process represents a distinct approach to create diverse and still unexplored HAB scaffolds, containing six different aromatic rings around central benzene core. Domino ; Combinatorial chemistry ; Aryl ; Cascade reaction ; Chromophore ; Yield (engineering) ; Chemistry ; Molecular electronics ; Nanotechnology ; Benzene ; OLED ; Molecule ; Materials science ; Organic chemistry ; Catalysis Synthesis and Properties of Aromatic Compounds ; Synthesis of Indole Derivatives ; Axial and Atropisomeric Chirality Synthesis
Authors: Nur Sena Okten Besli̇ | Nermin Orakdöğen
Source: Gels (article, 2021-02-05)
Field: Materials Science — Biomaterials

One-Shot Preparation of Polybasic Ternary Hybrid Cryogels Consisting of Halloysite Nanotubes and Tertiary Amine Functional Groups: An Efficient and Convenient Way by Freezing-Induced Gelation A convenient method for the preparation of polybasic ternary hybrid cryogels consisting of Halloysite nanotubes (HNTs) and tertiary amine functional groups by freezing-induced gelation is proposed. Ternary hybrid gels were produced via one-shot radical terpolymerization of 2-hydroxyethyl methacrylate (HEMA), 2-acrylamido-2-methyl-1-propane sulfonic acid (AMPS), and DEAEMA in the presence of HNTs. The equilibrium swelling in various swelling media and the mechanical properties of the produced ternary hybrid gels were analyzed to investigate their network structure and determine their final performance. The swelling ratio of HNT-free gels was significantly higher than the ternary hybrid gels composed of high amount of HNTs. The addition of HNTs to terpolymer network did not suppress pH- and temperature-sensitive behavior. While DEAEMA groups were effective for pH-sensitive swelling, it was determined that both HEMA and DEAEMA groups were effective in temperature-sensitive swelling. Ternary hybrid gels simultaneously demonstrated both negative and positive temperature-responsive swelling behavior. The swelling ratio changed considerably according to swelling temperature. Both DEAEMA and HEMA monomers in terpolymer structure were dominant in temperature-sensitive swelling. Mechanical tests in compression of both as-prepared and swollen-state demonstrated that strength and modulus of hybrid cryogels significantly increased with addition of HNTs without significant loss of mechanical strength. Ultimately, the results of the current system can benefit characterization with analysis tools for the application of innovative materials. Swelling ; Materials science ; Ternary operation ; Halloysite ; Chemical engineering ; Copolymer ; Polymer chemistry ; Composite material ; Polymer Clay minerals and soil interactions ; Hydrogels: synthesis, properties, applications ; Therapeutic Uses of Natural Elements
Authors: Daniil M. Strashkov | Vladimir N. Mironov | Dmitrii M. Nikolaev | Maxim S. Panov | Stanislav A. Linnik | Andrey S. Mereshchenko | Vladimir A. Kochemirovsky | Andrey V. Vasin | Mikhail N. Ryazantsev
Source: International Journal of Molecular Sciences (article, 2021-12-06)
Field: Materials Science — Materials Chemistry

Azobenzene/Tetraethyl Ammonium Photochromic Potassium Channel Blockers: Scope and Limitations for Design of Para-Substituted Derivatives with Specific Absorption Band Maxima and Thermal Isomerization Rate Azobenzene/tetraethyl ammonium photochromic ligands (ATPLs) are photoactive compounds with a large variety of photopharmacological applications such as nociception control or vision restoration. Absorption band maximum and lifetime of the less stable isomer are important characteristics that determine the applicability of ATPLs. Substituents allow to adjust these characteristics in a range limited by the azobenzene/tetraethyl ammonium scaffold. The aim of the current study is to find the scope and limitations for the design of ATPLs with specific spectral and kinetic properties by introducing para substituents with different electronic effects. To perform this task we synthesized ATPLs with various electron acceptor and electron donor functional groups and studied their spectral and kinetic properties using flash photolysis and conventional spectroscopy techniques as well as quantum chemical modeling. As a result, we obtained diagrams that describe correlations between spectral and kinetic properties of ATPLs (absorption maxima of <i>E</i> and <i>Z</i> isomers of ATPLs, the thermal lifetime of their <i>Z</i> form) and both the electronic effect of substituents described by Hammett constants and structural parameters obtained from quantum chemical calculations. The provided results can be used for the design of ATPLs with properties that are optimal for photopharmacological applications. Azobenzene ; Chemistry ; Photochromism ; Isomerization ; Absorption (acoustics) ; Absorption spectroscopy ; Photochemistry ; Materials science ; Organic chemistry ; Molecule ; Optics ; Catalysis Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions ; Photopolymerization techniques and applications