Design of Highly Conductive PILs by Simple Modification of Poly(epichlorohydrin--ethylene oxide) with Monosubstituted Imidazoles.

High ionic conductivity poly(ionic liquid)s (PILs) are of growing interest for their thermal and electrochemical stability, processability, and potential in safe, flexible all-solid-state electrochemical devices. While various approaches to enhance the ionic conductivity are reported, the influence of cation substituents is rarely addressed. Moreover, some of the asymmetric anions recently developed for high-conductivity ionic liquids were never tested in PILs.

Tuning polymer micelle size and dynamics with solvophobic block structure.

Hypothesis: Micelles formed by copolymers with mixed solvophobic blocks have attracted much attention lately. It is expected that changing the mixed blocks sequence can be used as a tool to influence the micellization behavior in a way that is not equivalent to simply varying the incompatibility parameter for pure diblock-copolymers. Simulations: By using coarse-grained simulations, the micellization behavior of copolymers with twelve types of solvophobic blocks, which differed in the fraction f as well as the sequence of solvophilic units in the solvophobic blocks, was studied.

Self-assembly of amphiphilic homopolymers grafted onto spherical nanoparticles: complete embedded minimal surfaces and a machine learning algorithm for their recognition.

By means of computer modelling, the self-assembly of amphiphilic A--B macromolecules, grafted onto a spherical nanoparticle, is studied. In a solvent, that is poor for side pendants, the macromolecules self-assemble into thin membrane-like ABBA bilayers deviated from spherical nanoparticles. The bilayers form morphological structures that depend on the grafting density and macromolecular polymerization degree and can be referred to as the classical family of complete embedded minimal surfaces.

Polyampholytes with Various Charge Distributions: Conformation States via Computer Simulation.

By means of molecular dynamics computer simulation, the conformational space of polyampholyte macromolecules with various distributions of the charged groups along the chain is studied. A coarse-grained model where each monomer unit of the chain is presented as a non-charged group in the backbone of the macromolecule connected with a charged side pendant is considered. A limiting case of fully charged chains in the isoelectric point is investigated.

Three-component cascade reaction of 3-ketonitriles, 2-unsubstituted imidazole -oxides, and aldehydes.

A three-component condensation of 2-unsubstituted imidazole -oxides, 3-ketonitriles, and aldehydes is described. The reaction proceeds sequential Knoevenagel condensation/Michael addition under mild, catalyst-free conditions with various substrates. Furthermore, the corresponding 2-functionalized imidazole -oxides can be further dehydrated to ()-2-aroyl-3-(1-imidazol-2-yl)-acrylonitriles, which may also be directly prepared by changing the reaction conditions as a cascade of Knoevenagel condensation/Michael addition/dehydration.

Mechanically Robust Poly(ionic liquid) Block Copolymers as Self-Assembling Gating Materials for Single-Walled Carbon-Nanotube-Based Thin-Film Transistors.

The proliferation of high-performance thin-film electronics depends on the development of highly conductive solid-state polymeric materials. We report on the synthesis and properties investigation of well-defined cationic and anionic poly(ionic liquid) AB-C type block copolymers, where the AB block was formed by random copolymerization of highly conductive anionic or cationic monomers with poly(ethylene glycol) methyl ether methacrylate, while the C block was obtained by post-polymerization of 2-phenylethyl methacrylate. The resulting ionic block copolymers were found to self-assemble into a lamellar morphology, exhibiting high ionic conductivity (up to 3.

Effect of the counterion size on microphase separation in charged-neutral diblock copolymers.

In this work, the question of the influence of the counterion size on the self-assembly in melts of diblock copolymers with one charged block was studied using coarse-grained molecular dynamics simulations. It was assumed that the blocks were fully compatible, i.e.

Assembly of isoxazol-5-one with 2-unsubstituted imidazole -oxides and aldehydes.

A new synthetic protocol has been developed to construct polyfunctional isoxazol-5-one derivatives with imidazole moiety. It is based on the Knoevenagel condensation of isoxazol-5-one with aldehydes and subsequent Michael addition of imidazole -oxides as part of a tandem three-component process. This reaction proceeds smoothly in moderate-to-good yield under catalyst-free conditions.

Tunning CO Separation Performance of Ionic Liquids through Asymmetric Anions.

This work aims to explore the gas permeation performance of two newly-designed ionic liquids, [Cmim][CFBF] and [Cmim][CFSOC(CN)], in supported ionic liquid membranes (SILM) configuration, as another effort to provide an overall insight on the gas permeation performance of functionalized-ionic liquids with the [Cmim] cation. [Cmim][CFBF] and [Cmim][CFSOC(CN)] single gas separation performance towards CO, N, and CH at T = 293 K and T = 308 K were measured using the time-lag method. Assessing the CO permeation results, [Cmim][CFBF] showed an undermined value of 710 Barrer at 293.

Efficacy of (R)-6-Adamantane-Derivatives of 1,3-Oxazinan-2-One and Piperidine-2,4-Dione in The Treatment of Mice Infected by the A/California/04/2009 influenza Virus.

The World Health Organization (WHO) recommends antivirals as an additional line of defense against influenza. One of such drugs is rimantadine. However, most of the circulating strains of influenza A viruses are resistant to this drug.

Synthesis of unstrained Criegee intermediates: inverse α-effect and other protective stereoelectronic forces can stop Baeyer-Villiger rearrangement of γ-hydroperoxy-γ-peroxylactones.

We address this question by exploring the interplay between the primary and secondary stereoelectronic effects in the Baeyer-Villiger (BV) rearrangement by experimental and computational studies of γ-OR-substituted γ-peroxylactones, the previously elusive non-strained Criegee intermediates (CI). These new cyclic peroxides were synthesized by the peroxidation of γ-ketoesters followed by cyclization using a BF·EtO/HO system. Although the primary effect (alignment of the migrating C-R bond with the breaking O-O bond) is active in the 6-membered ring, weakening of the secondary effect (donation from the OR lone pair to the breaking C-R bond) provides sufficient kinetic stabilization to allow the formation and isolation of stable γ-hydroperoxy-γ-peroxylactones with a methyl-substituent in the C6-position.

Orbital-Free Quantum Crystallographic View on Noncovalent Bonding: Insights into Hydrogen Bonds, π⋅⋅⋅π and Reverse Electron Lone Pair⋅⋅⋅π Interactions.

A detailed analysis of a complete set of the local potentials that appear in the Euler equation for electron density is carried out for noncovalent interactions in the crystal of a uracil derivative using experimental X-ray charge density. The interplay between the quantum theory of atoms in molecules and crystals and the local potentials and corresponding inner-crystal electronic forces of electrostatic and kinetic origin is explored. Partitioning of crystal space into atomic basins and atomic-like potential basins led us to the definite description of interatomic interaction and charge transfer.

Ionic Polyureas-A Novel Subclass of Poly(Ionic Liquid)s for CO Capture.

The growing concern for climate change and global warming has given rise to investigations in various research fields, including one particular area dedicated to the creation of solid sorbents for efficient CO capture. In this work, a new family of poly(ionic liquid)s (PILs) comprising cationic polyureas (PURs) with tetrafluoroborate (BF) anions has been synthesized. Condensation of various diisocyanates with novel ionic diamines and subsequent ion metathesis reaction resulted in high molar mass ionic PURs (M = 12 ÷ 173 × 10 g/mol) with high thermal stability (up to 260 °C), glass transition temperatures in the range of 153-286 °C and remarkable CO capture (10.

Li Coordination of a Novel Asymmetric Anion in Ionic Liquid-in-Li Salt Electrolytes.

We analyze the influence of the asymmetry of the anion on coordination and transport processes in a Li salt/ionic liquid system. The relatively new asymmetric 2,2,2-trifluoromethylsulfonyl--cyanamide (TFSAM) anion was investigated in PyrTFSAMLiTFSAM over a broad concentration range (up to = 0.7 Li salt) and was compared to the well-known bis(trifluoromethanesulfonyl)amide (TFSA) anion.

Synthesis of magnetic chitin-adsorbent for specific proteins.

A simple, convenient and inexpensive method for the preparation of magnetic chitin composite, in which magnetite particles are densely covered with the polysaccharide shell has been developed. Two-step procedure for magnetic chitin preparation includes: (i) adsorption of chitosan onto magnetite particles and (ii) N-selective acetylation of chitosan to produce magnetic chitin. The composite combines the magnetic properties of magnetite and the adsorption properties of chitin.

Ionic liquids with anions based on fluorosulfonyl derivatives: from asymmetrical substitutions to a consistent force field model.

Herein, seven anions including four imide-based, namely bis[(trifluoromethyl)sulfonyl]imide (TFSI), bis(fluorosulfonyl)imide (FSI), bis[(pentafluoroethyl)sulfonyl]imide (BETI), 2,2,2-trifluoromethylsulfonyl-N-cyanoamide (TFSAM) and 2,2,2-trifluoro-N-(trifluoromethylsulfonyl) acetamide (TSAC), and two sulfonate anions, trifluoromethanesulfonate (triflate, TF) and nonafluorobutanesulfonate (NF), are considered and compared. The volumetric mass density and dynamic viscosity of five ionic liquids containing these anions combined with the commonly used 1-ethyl-3-methylimidazolium cation (CCim), [CCim][FSI], [CCim][BETI], [CCim][TFSAM], [CCim][TSAC] and [CCim][NF] are measured in the temperature range of 293.15 ≤ T/K ≤ 353.

Exploring the effect of fluorinated anions on the CO/N separation of supported ionic liquid membranes.

The CO and N permeation properties of ionic liquids (ILs) based on the 1-ethyl-3-methylimidazolium cation ([Cmim]) and different fluorinated anions, namely 2,2,2-trifluoromethylsulfonyl-N-cyanoamide ([TFSAM]), bis(fluorosulfonyl) imide ([FSI]), nonafluorobutanesulfonate ([CFSO]), tris(pentafluoroethyl)trifluorophosphate ([FAP]), and bis(pentafluoroethylsulfonyl)imide ([BETI]) anions, were measured using supported ionic liquid membranes (SILMs). The results show that pure ILs containing [TFSAM] and [FSI] anions present the highest CO permeabilities, 753 and 843 Barrer, as well as the greatest CO/N permselectivities of 43.9 and 46.

Synthesis and antituberculosis activity of indole-pyridine derived hydrazides, hydrazide-hydrazones, and thiosemicarbazones.

We describe the design, synthesis, and in vitro antimycobacterial activity of a series of novel simple hybrid hydrazides and hydrazide-hydrazones combining indole and pyridine nuclei. The compounds are derivatives of 1-acetylindoxyl or substituted indole-3-carboxaldehydes tethered via a hydrazine group by simple C-N or double C=N bonds with 3- and 4-pyridines, 1-oxide 3- and 4-pyridine carbohydrazides. The most active of 15 compounds showed MICs values against an INH-sensitive strain of Mycobacterium tuberculosis H37Rv equal to that of INH (0.

Special features of intermolecular bonding A...D(A = Si, Ge and D = nucleophile) in crystal structures.

An investigation of the crystal structures of 3346 silicon- and 718 germanium-containing compounds was carried out with a geometrical-topological analysis. The descriptors of inter- and intramolecular contacts A..