Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding

The stability of poly(3‐hexylthiophene) (P3HT) helical structure has been investigated in vacuo and in amorphous polymer surrounding via molecular dynamics‐based simulations at temperatures below and above the P3HT melting point. The results show that the helical chain remains stable at room temperature both in vacuo and in amorphous surrounding, and promptly loses its structure at elevated temperatures. However, the amorphous surrounding inhibits the destruction of the helix at higher temperatures. In addition, it is shown that the electrostatic interactions do not significantly affect the stability of the helical structure. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2016 , 54, 2448–2456     

Effect of Magneto-Pulse Processing on the Microstructure and Magnetic Behavior of Amorphous Electrotechnical Steel

The effect of magneto-pulse processing on the microstructure and magnetic behavior of amorphous electrotechnical steel is studied. It is found that the directed ordering of Fe atoms helps to increase specific magnetization of saturation and the coefficient of the squareness of the hysteresis loop, and is related to ordering of the spin system.     

Synthesis and Structural,Magnetic, and Thermal Properties of the Titanium-Doped Pb3Mn7O15 Compound

Physics of the Solid State - The Pb3Mn7O15 crystals doped with titanium ions have been synthesized. The study of the structural properties has shown that titanium ions occupy positions in the...     

Definitive Structural Assessment of Enterococcal Diheteroglycan

Enterococcus faecalis is one of most important nosocomial and often multi‐antibiotic resistant pathogens responsible for infections that are difficult to treat. Previously, a cell‐wall polysaccharide termed diheteroglycan (DHG) was isolated and characterized as a promising vaccine candidate. However, the configuration of its lactic acid (LA) residue attached to the galactofuranoside unit was not assessed, although it influences conformation of DHG chain in terms of biological recognition and immune evasion. This study proves the R configuration of the LA residue by means of chemical analysis, investigation of intramolecular NMR nuclear Overhauser effects and molecular dynamics simulations of native DHG and corresponding R and S models, which were obtained by using pyranoside‐into‐furanoside rearrangement. As alternative treatment and prevention strategies for E. faecalis are desperately needed, this discovery may offer the prospect of a synthetic vaccine to actively immunize patients at risk.     

Photooptical Properties of Polymethacrylates Having Cyanoazobenzene‐Containing Side Groups with Lateral Methyl Substituents and Different Spacer Length

New photochromic polymethacrylates with different spacer length having azobenzene side groups and lateral methyl substituents were synthesized. The phase behavior of polymethacrylates and their photooptical properties were studied and compared with unsubstituted analogues. It is shown that an introduction of lateral methyl substituents results in almost complete suppression of liquid crystalline (LC) phase formation and strong decrease of photoinduced dichroism values. It is found that rates of the photoinduced E‐Z isomerization and back thermal Z‐E isomerization are almost independent on spacer lengths. Due to the presence of lateral substituents, the photoinduced azobenzene Z‐form shows remarkable long lifetime, and back thermal conversion at room temperature takes more than 10 days. Specific peculiarities of the photoorientation process in polymer films under the polarized UV and visible light action were studied and their mechanism is suggested. © 2019 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2019 , 57, 1337–1342     

Fused-Pentagon Isomers of C60 Fullerene Isolated as Chloro and Trifluoromethyl Derivatives

The carbon cage of buckminsterfullerene I_h-C₆₀, which obeys the Isolated-Pentagon Rule (IPR), can be transformed to non-IPR cages in the course of high-temperature chlorination of C₆₀ or C₆₀Cl₃₀ with SbCl₅. The non-IPR chloro derivatives were isolated chromatographically (HPLC) and characterized crystallographically as ¹⁸⁰⁹C₆₀Cl₁₆, ¹⁸¹⁰C₆₀Cl₂₄, and ¹⁸⁰⁵C₆₀Cl₂₄, which contain, respectively two, four, and four pairs of fused pentagons in the carbon cage. High-temperature trifluoromethylation of the chlorination products with CF₃I afforded a non-IPR CF₃ derivative, ¹⁸⁰⁷C₆₀(CF₃)₁₂, which contains four pairs of fused pentagons in the carbon cage. Addition patterns of non-IPR chloro and CF₃ derivatives were compared and discussed in terms of the formation of stabilizing local substructures on fullerene cages. A detailed scheme of the experimentally confirmed non-IPR C₆₀ isomers obtained by Stone–Wales cage transformations is presented.     

Phosphorylation of pyridoxal azomethines. Synthesis of phosphorus containing azomethines and furopyridines

New O-phosphorylated pyridoxal derivatives have been synthesized through the reaction of azomethines with Р^V acid chlorides. 2-Chloro-2-thioxo-5,5-dimethyl-1,3,2-dioxaphosphinanes and diethylchlorothiophosphate have been employed as phosphorylating agents. Regardless of the nature of the phosphorylating agent, the reaction is regioselective at phenolic hydroxyl group. The structure of final products is determined by the nature of the substituent at the nitrogen atom. If R is alkyl or cycloalkyl group, the products of the reaction represent phosphorylated pyridoxal imines, whereas phosphorylated furopyridines are formed in the case R is aryl substituent.     

α-Diphenylphosphino-N-(pyrazin-2-yl)glycine as a ligand in Ni-catalyzed ethylene oligomerization

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Peroxide Coordination of Tellurium in Aqueous Solutions

Tellurium–peroxo complexes in aqueous solutions have never been reported. In this work, ammonium peroxotellurates (NH₄)₄Te₂(μ‐OO)₂(μ‐O)O₄(OH)₂ ( 1 ) and (NH₄)₅Te₂(μ‐OO)₂(μ‐O)O₅(OH)?1.28 H₂O?0.72 H₂O₂ ( 2 ) were isolated from 5 % hydrogen peroxide aqueous solutions of ammonium tellurate and characterized by single‐crystal and powder X‐ray diffraction analysis, by Raman spectroscopy and thermal analysis. The crystal structure of 1 comprises ammonium cations and a symmetric binuclear peroxotellurate anion [Te₂(μ‐OO)₂(μ‐O)O₄(OH)₂]^4?. The structure of 2 consists of an unsymmetrical [Te₂(μ‐OO)₂(μ‐O)O₅(OH)]^5? anion, ammonium cations, hydrogen peroxide, and water. Peroxotellurate anions in both 1 and 2 contain a binuclear Te₂(μ‐OO)₂(μ‐O) fragment with one μ‐oxo‐ and two μ‐peroxo bridging groups. ¹²⁵Te NMR spectroscopic analysis shows that the peroxo bridged bitellurate anions are the dominant species in solution, with 3–40 %wt H₂O₂ and for pH values above 9. DFT calculations of the peroxotellurate anion confirm its higher thermodynamic stability compared with those of the oxotellurate analogues. This is the first direct evidence for tellurium–peroxide coordination in any aqueous system and the first report of inorganic tellurium–peroxo complexes. General features common to all reported p‐block element peroxides could be discerned by the characterization of aqueous and crystalline peroxotellurates.