jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wang Lu | Hongliang Huang | Zhu Hejin | Yanjiao Chang | Xiangyu Guo | Fan Yang | Chongli Zhong
Source:  (preprint, 2021-06-13)
Field: Chemistry — Inorganic Chemistry

Efficient separation of 1,3-butadiene from C4 hydrocarbons by flexible metal-organic framework with gate-opening effect Efficient and economical separation of 1,3-butadiene (C4H6) from C4 hydrocarbons is imperative yet challenging in industrial separation processes. Herein, a guest-induced flexible Mn-bpdc MOF has been employed to separate C4H6 from C4 hydrocarbons, including n-butene (n-C4H8), iso-butene (iso-C4H8), n-butane (n-C4H10) and iso-butane (iso-C4H10). Significantly, C4H6 can instantaneously induce gate-opening of Mn-bpdc MOF at 0.13 bar and 298 K, thus significant amounts of C4H6 can be adsorbed, while other C4 hydrocarbons cannot induce the gate-opening even at 1 bar. The uptake selectivities of Mn-bpdc MOF for C4H6/n-C4H8 and C4H6/iso-C4H8 are up to 40.0 and 45.0 at 298 K and 1 bar, respectively, both surpassing all the reported adsorbents. In addition, breakthrough experiments verified that C4H6/n-C4H8, C4H6/iso-C4H8, C4H6/n-C4H10 and C4H6/iso-C4H10 mixture can be efficiently separated. More importantly, Mn-bpdc possesses excellent water stability and outstanding regeneration ability for C4H6 separation, making it a new benchmark for C4H6 purification. Butane ; Bar (unit) ; Chemistry ; Adsorption ; Metal-organic framework ; Butene ; Organic chemistry ; Catalysis ; Ethylene Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Covalent Organic Framework Applications
Authors: Vinusha Honnalagere Mariswamy | Deepika Puttaveerappa | Shashanka K. Prasad | Chandan Shivamallu | Ravindra Veerapur | Sathya Prasad | Muneera Begum | Shiva Prasad Kollur | S Dave | N Bansal | J Saranya | S Lakshmi | T Ma | J Xu | Y Wang | H Yu | Y Yang | Y Liu | W Ding | W Zhu | R Chen | Z Ge | Y Tan | L Jia | T Zhu | N Turan | K Buldurun | P Reddy | M Nethaji | A Chakravarty | Sivasankaran Nair | M Arish | D Johnson | J | M Bermejo | R Carballido | M Fernndez-Garca | A Gonzlez-Noya | G Gonzlez-Riopedre | M Maneiro | L Rodrguez-Silva | Synthesis | M More | P Joshi | Y Mishra | P Khanna | N olak | zdemir | H Vinusha | S Prasad | R Ramu | P Shirahatti | N Prasad | M Begum | M.-F Zaltariov | M Cazacu | M Avadanei | S Shova | M Balan | N Vornicu | A Vlad | A Dobrov | C.-D Varganici | S Bartocci | F Sabat | R Bosque | F Keymeulen | K Bartik | L Rodrguez | A Dalla Cort | K Tanaka | R Shimoura | M Caira | M Sebastian | V Arun | P Robinson | A Varghese | R Abraham | E Suresh | K Yusuff | I Ali | L Mahmood | Y Mehdar | H Aboul-Enein | M Said | S Ambika | Y Manojkumar | S Arunachalam | B Gowdhami | K Meenakshi Sundaram | R Solomon | P Venuvanalingam | M Akbarsha | M Sundararaman
Source: Letters in Applied NanoBioScience (article, 2021-01-20)
Field: Chemistry — Organic Chemistry

Chemical Synthesis, Spectral Characterization and Antitumor Activity of Co(II), Zn(II) and Ni(II) Complexes Derived from Thiazole-based Schiff Base Ligand The present study deals with the synthesis of a new Schiff base ligand, 4-(((4-chlorobenzo[d]thiazol-2-yl)imino)methyl)-2-methoxyphenol (HL) derived from the condensation of 2-Amino-4-chlorobenzothiazole and 4-Hydroxy-3-methoxybenzaldehyde, and its Co(II), Zn(II) and Ni(II) complexes in 2:1 molar ratio (2HL:M). The Schiff base ligand and its metal complexes were characterized using FT-IR, UV-Visible absorption, mass spectra, and TGA techniques. The spectral analysis results confirmed the molecular structures of the Schiff base ligand and its metal complexes. Further, the metallic Schiff base complexes showed significant growth inhibition in the adenocarcinoma human alveolar basal epithelial cells, A549, with the Co(II), Zn(II), and Ni(II) complexes having IC50 values of 40.78, 42.04, and 44.69 M, respectively. Schiff base ; Chemistry ; Ligand (biochemistry) ; Thiazole ; Metal ; Stereochemistry ; Medicinal chemistry ; Crystallography ; Organic chemistry ; Receptor ; Biochemistry Synthesis and biological activity ; Metal complexes synthesis and properties ; Synthesis and Characterization of Heterocyclic Compounds
Authors: Nicolas Heymans | Marie‐Eve Duprez | Guy De Weireld
Source: SSRN Electronic Journal (article, 2021-01-01)
Field: Chemistry — Inorganic Chemistry

MOF4AIR Project (H2020): Metal Organic Frameworks for Carbon Dioxide Adsorption Processes in Power Production and Energy Intensive Industries Production (economics) ; Carbon dioxide ; Metal-organic framework ; Adsorption ; Business ; Waste management ; Environmental science ; Chemistry ; Engineering ; Economics ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Membrane Separation and Gas Transport
Authors: Michele Formica | Tatiana Rogova | Heyao Shi | Naoto Sahara | Alistair J. M. Farley | Kirsten E. Christensen | Fernanda Duarte | Darren J. Dixon
Source:  (preprint, 2021-07-22)
Field: Chemistry — Organic Chemistry

Catalytic Enantioselective Nucleophilic Desymmetrisation of Phosphonate Esters Compounds containing one or more stereogenic phosphorous atoms in the P(V) oxidation state are important to chemistry, biology and medicine. These include marketed antiviral drugs such as Tenofovir alafenamide and Remdesivir, an effective treatment for Ebola which has also recently been approved for use against SARS-CoV-2 in the US. Existing approaches for the stereoselective synthesis of P-stereogenic centers, while elegant, remain mostly diastereoselective, with catalytic enantioselective approaches being limited in application. Accordingly, conceptually novel, broad-scope, catalytic strategies for the efficient stereoselective synthesis of diverse stereogenic P(V) containing compounds remain essential. To this end, we describe a novel enantioselective two-stage strategy, exploiting a catalytic and highly enantioselective desymmetrisation of phosphonate esters. Pivoting on the first stereocontrolled, sequential nucleophilic substitution of enantiotopic leaving groups from readily accessible pro-chiral P(V) precursors, a bifunctional iminophosphorane (BIMP) superbase catalyst was found to be essential in delivering reactive desymmetrised intermediates capable of downstream enantiospecific substitution. This uniquely modular, catalytic platform allows broad-scope, stereoselective access to a diverse library of chiral P(V) compounds including those with O, N and S-linkages. Enantioselective synthesis ; Stereocenter ; Nucleophile ; Chemistry ; Stereoselectivity ; Phosphonate ; Stereochemistry ; Combinatorial chemistry ; Bifunctional ; Catalysis ; Organic chemistry Synthetic Organic Chemistry Methods ; Asymmetric Hydrogenation and Catalysis ; Organophosphorus compounds synthesis
Authors: Oleksandr Grytsai | Letícia Christina Pires Gonçalves | Rostyslav Bardovskyi | Nedra Hamouda‐Tekaya | Stéphane Rocchi | Cyril Ronco | Rachid Benhida
Source: New Journal of Chemistry (article, 2021-01-01)
Field: Chemistry — Organic Chemistry

Arylbiamidines: synthesis and structural studies en route to anticancer applications Four novel arylbiamidine series were studied showing particular tautomerism and H-bonding structure highlighting their promising druglike features toward anticancer applications. Chemistry ; Tautomer ; Nanotechnology ; Combinatorial chemistry ; Stereochemistry Synthesis and biological activity ; Synthesis and Catalytic Reactions ; Click Chemistry and Applications
Authors: Farid Fadhillah
Source: Indonesian Journal of Science and Technology (article, 2021-12-16)
Field: Materials Science — Surfaces, Coatings and Films

Crosslinked Spin-Assisted Layer-by-Layer Polyelectrolyte Nanofiltration Membrane: From Literature Review to Experiment Layer-by-Layer (LbL) assembly is considered as the most versatile and robust method in thin-film fabrication. However, its use in the preparation of desalination membrane is still in its infancy. Spin-assisted layer-by-layer assembly (SA-LbL), one of the LbL variants, was selected for the fabrication of a nanofiltration membrane due to its versatility to produce an ultra-thin film with highly controlled film properties within an incredibly short time. Branched-polyethyleneimine (PEI) and poly(sodium 4-styrenesulfonate) (PSS) were employed and alternately deposited on the top of the ultrafiltration polyethersulfone (PES) substrate. PEI/PSS film was then crosslinked using Gluteraldehyd (GA). The resulting membrane was tested at a feed concentration of 2000 ppm NaCl, a pressure of 10 bar, and a temperature of 25°C. Crosslinking time and many layers were varied to investigate the extent of crosslinking and its impact on membrane performance. The permeation test of (PEI/PSS)10 crosslinked for 6 hours showed rejection of 94.2 % and water flux of 4.2 L/h·m2 meanwhile uncrosslinked (PEI/PSS)35 showed rejection of 75.66% only. The result showed that crosslinking improved the rejection of NaCl with a smaller number of layers. This result also displayed SA-LbL method is promising and can be used to produce membrane suitable for NF or RO application. Nanofiltration ; Membrane ; Polyelectrolyte ; Permeation ; Ultrafiltration (renal) ; Layer by layer ; Materials science ; Chemical engineering ; Layer (electronics) ; Fabrication ; Desalination ; Chromatography ; Nanotechnology ; Chemistry ; Composite material ; Polymer Polymer Surface Interaction Studies ; Membrane Separation Technologies ; Electrospun Nanofibers in Biomedical Applications
Authors: Selene Acosta | Ayrton Sierra-Castillo | Jean‐François Colomer | Rony Snyders | Mildred Quintana | Chris Ewels | Carla Bittencourt
Source: Vacuum (article, 2021-06-30)
Field: Materials Science — Materials Chemistry

Thermal stability of oxygen functionalization in v-CNTs by low kinetic energy ion irradiation X-ray photoelectron spectroscopy ; Surface modification ; Oxygen ; Irradiation ; Thermal stability ; Chemistry ; Carbon nanotube ; Ion ; Catalysis ; Materials science ; Chemical engineering ; Analytical Chemistry (journal) ; Photochemistry ; Nanotechnology ; Physical chemistry ; Organic chemistry Carbon Nanotubes in Composites ; Diamond and Carbon-based Materials Research ; Ion-surface interactions and analysis
Authors: Zi‐Qi Li | Yilin Cao | Taeho Kang | Keary M. Engle
Source: ChemRxiv (preprint, 2021-12-02)
Field: Chemistry — Organic Chemistry

Electrophilic Sulfur Reagent Design Enables Catalytic syn-Carbosulfenylation of Unactivated Alkenes A multi-component approach to structurally complex organosulfur products is described via the nickel-catalyzed 1,2-carbosulfenylation of unactivated alkenes with organoboron nucleophiles and tailored organosulfur electrophiles. Key to the development of this transformation is the identification of a modular N-alkyl-N-(arylsulfenyl)arenesulfonamide family of sulfur electrophiles. Tuning the electronic and steric properties of the leaving group in these reagents controls pathway selectivity, favoring three-component coupling and suppressing side reactions, as examined via computational studies. The unique syn-stereoselectivity differs from traditional electrophilic sulfenyl transfer processes involving a thiiranium ion intermediate and arises from the directed arylnickel(I) migratory insertion mechanism, as elucidated through reaction kinetics and control experiments. Reactivity and regioselectivity are facilitated by a collection of monodentate, weakly coordinating native directing groups, including sulfonamides, alcohols, amines, amides, and azaheterocycles. Electrophile ; Chemistry ; Nucleophile ; Regioselectivity ; Organosulfur compounds ; Steric effects ; Stereoselectivity ; Combinatorial chemistry ; Reagent ; Reactivity (psychology) ; Enantioselective synthesis ; Alkyl ; Organic chemistry ; Catalysis ; Sulfur Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Reactions ; Catalytic C–H Functionalization Methods
Authors: Christian V. Stevens | Jonas Everaert | Maarten Debruyne | Flore Vanden Bussche | Kristof Van Hecke | Thomas S. A. Heugebaert | Pascal Van Der Voort | Véronique Van Speybroeck
Source: Synthesis (article, 2021-08-31)
Field: Materials Science — Materials Chemistry

Synthesis of Nitrile-Functionalized Polydentate N-Heterocycles as Building Blocks for Covalent Triazine Frameworks Abstract Covalent triazine frameworks (CTFs) based on polydentate ligands are highly promising supports to anchor catalytic metal complexes. The modular nature of CTFs allows to tailor the composition, structure, and function to its specific application. Access to a broad range of chelating building blocks is therefore essential. In this respect, we extended the current available set of CTF building blocks with new nitrile-functionalized N-heterocyclic ligands. This paper presents the synthesis of the six ligands which vary in the extent of the aromatic system and the denticity. The new building blocks may help in a rational design of enhanced support materials in catalysis. Chemistry ; Nitrile ; Denticity ; Triazine ; Combinatorial chemistry ; Covalent bond ; Rational design ; Chelation ; Organic chemistry ; Nanotechnology ; Metal Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Sarah N. Dishman | Croix J. Laconsay | James C. Fettinger | Dean J. Tantillo | Jared T. Shaw
Source: ChemRxiv (preprint, 2021-07-16)
Field: Chemistry — Organic Chemistry

Divergent Stereochemical Outcomes in the Insertion of Donor/Donor Carbenes into the C–H Bonds of Stereogenic Centers Intramolecular C–H insertions with donor/donor dirhodium carbenes provide a concise and highly stereoselective method to set two contiguous stereocenters in a single step. Herein, we report the insertion of donor/donor carbenes into stereogenic carbon centers allowing access to trisubstituted benzodihydrofurans in a single step. This study illuminates, for the first time, the stereochemical impact on the carbene center and delineates the structural factors that enable control over both stereogenic centers. Sterically bulky, highly activated C–H insertion centers exhibit high substrate control yielding a single diastereomer and a single enantiomer of product regardless of the catalyst used. Less bulky, less activated C–H insertion centers exhibit catalyst control over the diastereomeric ratio (dr) wherein a single enantiomer of each diastereomer is observed. A combination of experimental studies and DFT calculations elucidates the origin of these results. First, hydride transfer from the stereogenic insertion site proceeds with high stereoselectivity to the carbene center, thus determining the absolute configuration of the product. Second, the short lived zwitterionic intermediate can undergo diastereoselective ring-closure by an SE2 mechanism that is either controlled by the substrate or the catalyst. These results demonstrate that donor/donor carbenes exhibit uniquely stereoselective reactions that originate from a stepwise reaction mechanism, in contrast to the analogous concerted reactions of carbenes with one or more electron-withdrawing groups attached. Stereocenter ; Chemistry ; Diastereomer ; Carbene ; Stereoselectivity ; Intramolecular force ; Stereochemistry ; Steric effects ; Insertion reaction ; Catalysis ; Enantioselective synthesis ; Organic chemistry Cyclopropane Reaction Mechanisms ; Catalytic C–H Functionalization Methods ; Asymmetric Hydrogenation and Catalysis
Authors: Omar Rejeiba | Fakher Hcini | M. Nasri | Bandar Alzahrani | Mohamed Lamjed Bouazizi | E.K. Hlil | J. Khelifi | K. Khirouni | E. Dhahri
Source: Research Square (preprint, 2021-04-06)
Field: Materials Science — Materials Chemistry

Structural, Dielectric and Electrical Properties of Sol-Gel Auto-Combustion Technic of CuFeCr0.5Ni0.5O4 Ferrite Abstract The CuFeCr 0.5 Ni 0.5 O 4 (CFO) compound was synthesized using sol-gel reaction combustion technic. The structural analysis showed that the obtained composites have a polycrystalline nature and the cubic spinel structure ( space group). Microstructural analysis revealed the formation of spherical and elongated grains of our sample. The dielectric and electrical transport properties of CuFeCr 0.5 Ni 0.5 O 4 were investigated in detail by Ac impedance spectroscopy in a wide range of temperature (200 K-400 K) and frequency (100Hz to100KHz). Our results show that the electrical modulus and impedance studies confirm the presence of a relaxation phenomenon with non-Debye type in the prepared sample. The activation energy E dc estimated from the slope of the linear fit plot is equal to 0.158 eV with frequency of 100Hz and 0.126 eV with frequency of 1MHz at temperature range 200K-400K. Close activation energies values were found from analyzes of relaxation time and dc-conductivity indicating that the relaxation and the conduction processes may be attributed to the presence of free carrier charges and impurities at the grain boundaries. The conduction process for samples is described by the NSPT model. The complex impedance analyses and modulus formalism confirm a grain and grain boundary mechanism contributing to the dielectric properties. The real and the imaginary parts of the impedance are well ﬁtted to equivalent electrical circuit (R g + R gb //CPE gb ) was used for modeling the Nyquist data. Materials science ; Grain boundary ; Dielectric ; Activation energy ; Dielectric spectroscopy ; Nyquist plot ; Crystallite ; Analytical Chemistry (journal) ; Ferrite (magnet) ; Atmospheric temperature range ; Electrical resistivity and conductivity ; Relaxation (psychology) ; Thermal conduction ; Electrical impedance ; Condensed matter physics ; Thermodynamics ; Composite material ; Chemistry ; Microstructure ; Metallurgy ; Electrochemistry ; Electrical engineering ; Physical chemistry Magnetic Properties and Synthesis of Ferrites ; Magneto-Optical Properties and Applications ; Magnetic Properties and Applications
Authors: Cecilia Scimmi | Margherita Cardinali | Laura Abenante | Marina Amatista | Francesca Giulia Nacca | Eder J. Lenardão | Luca Sancineto | Claudio Santi
Source: Chemistry (article, 2021-10-01)
Field: Chemistry — Organic Chemistry

Q-Tube®-Assisted Alkylation and Arylation of Xanthines and Other N-H-Containing Heterocycles in Water In this paper, a simple and clean process for the alkylation and arylation of nitrogen-containing heterocycles is reported. The reactions were conducted using the Q-tube® as a non-conventional technology, in water as a green solvent, at overboiling temperature. The developed strategy was used to improve two steps in the total synthesis of caffeine, as reported by Narayan, and then extended to the preparation of N-decorated xanthines. Finally, piperidine, methyl piperazine, and isatine were proven to be suitable substrates for the protocol proposed herein. Piperazine ; Piperidine ; Alkylation ; Chemistry ; Solvent ; Caffeine ; Organic chemistry ; Tube (container) ; Combinatorial chemistry ; Catalysis ; Materials science Synthesis of Indole Derivatives ; Sulfur-Based Synthesis Techniques ; Chemical Synthesis and Analysis
Authors: Fanny Coumes | Gaëlle Le Fer | Aurélie Malfait | Richard Hoogenboom | David Fournier | Patrice Woisel
Source: European Polymer Journal (article, 2021-03-02)
Field: Chemistry — Organic Chemistry

Supramolecular control over pH- and temperature-responsive dialkoxynaphthalene-functionalized poly(2-(dimethylamino)ethyl methacrylate) in water Isothermal titration calorimetry ; Methacrylate ; Copolymer ; Polymer chemistry ; Supramolecular chemistry ; Counterion ; Monomer ; Methacrylic acid ; Titration ; Chemistry ; Materials science ; Polymer ; Molecule ; Organic chemistry ; Physical chemistry ; Ion Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Mingoo Jin | Rempei Ando | Hajime Ito
Source: Inorganic Chemistry (article, 2021-12-16)
Field: Chemistry — Inorganic Chemistry

Distinct Fold-Mode Formation of Crystalline Cu(I) Helical Coordination Polymers with Alternation of the Solid-State Emission Using Shape of the Counter Anions One-dimensional cationic coordination polymers have been a promising platform for designing solid-state physical properties through diverse coordination geometries. In particular, the folding mode of the coordination polymers that form a helical structure directly determines the metal-centered coordination environment. Herein, we report <i>N</i>-heterocyclic carbene (NHC) Cu(I) cationic coordination polymers with pyrazine as the linker, which construct a 4-fold or 3-fold helical column in luminescent crystals using octahedral anions (SbF<sub>6</sub><sup>-</sup> and PF<sub>6</sub><sup>-</sup>) or a tetrahedral anion (BF<sub>4</sub><sup>-</sup>), respectively. Single-crystal XRD studies revealed that the folding modes depend on the structural shape of the counteranions, which form H-F interactions between ligands and anions. Indeed, the folding mode change from 4-fold to 3-fold by including a different shape of the counteranions, resulting in red-shifted emission from approximately 580 to 687 nm, which is difficult to modulate in the solid state. Chemistry ; Crystallography ; Cationic polymerization ; Octahedron ; Polymer ; Solid-state ; Folding (DSP implementation) ; Coordination polymer ; Linker ; Crystal engineering ; Luminescence ; Pyrazine ; Lanthanide ; Crystal structure ; Ion ; Stereochemistry ; Supramolecular chemistry ; Polymer chemistry ; Organic chemistry ; Physical chemistry Metal-Organic Frameworks: Synthesis and Applications ; Luminescence and Fluorescent Materials ; Supramolecular Chemistry and Complexes
Authors: J. B. Menke | Katharina Scholz | Oliver Trapp
Source: Helvetica Chimica Acta (article, 2021-10-15)
Field: Chemistry — Inorganic Chemistry

Synthesis of Stereochemically Flexible Cyclic Biphenylbisphosphinite Ligands: Control of the Dynamics and Selectivity Abstract Novel l ‐tartaric acid based stereodynamic biphenylbisphosphinite ligands with anilino linkers were prepared as cyclic diamide compounds. The influence of the constitutional substitution pattern of the amino group at the aniline moiety on the diastereoselective formation of the ligand was investigated. While the meta ‐anilino bridged ligands showed a highly dynamic behavior and no discrimination between ( R ax ) and ( S ax ) configuration, l ‐tartaric acid substitution on ortho ‐anilino bridged ligands leads to diastereoselective self‐alignment of the central biphenol axis, which controls the stereoselectivity of the ligand and catalyst. The experimental findings were corroborated by theoretical calculations. In the rhodium‐catalyzed enantioselective hydrogenation of methyl 2‐acetamidoacrylate (MAA), an enantiomeric ratio of 75 : 25 ( R / S ) was obtained for the ortho ‐substituted ligand. Chemistry ; Ligand (biochemistry) ; Moiety ; Enantioselective synthesis ; Enantiomer ; Stereochemistry ; Stereoselectivity ; Tartaric acid ; Aniline ; Selectivity ; Catalysis ; Rhodium ; Medicinal chemistry ; Organic chemistry ; Receptor Asymmetric Hydrogenation and Catalysis ; Axial and Atropisomeric Chirality Synthesis ; Asymmetric Synthesis and Catalysis