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Molecular dynamics simulation of poly(3‐hexylthiophene) helical structure In Vacuo and in amorphous polymer surrounding 下载免费PDF全文
Natalia I. Borzdun Sergey V. Larin Stanislav G. Falkovich Victor M. Nazarychev Igor V. Volgin Alexander V. Yakimansky Alexey V. Lyulin Vikas Negi Peter A. Bobbert Sergey V. Lyulin 《Journal of Polymer Science.Polymer Physics》2016,54(23):2448-2456
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 相似文献
63.
N‐bromo‐hydantoin grafted polystyrene beads: Synthesis and nano‐micro beads characteristics for achieving controlled release of active oxidative bromine and extended microbial inactivation efficiency 下载免费PDF全文
Mahran Daif Konda Reddy Kunduru Natalia Laout Stanislav Ratner Nurit Beyth Abraham J. Domb 《Journal of polymer science. Part A, Polymer chemistry》2016,54(5):596-610
N‐bromo‐hydantoin and N‐bromo‐5,5′‐dimethylhydantoin conjugated polystyrene beads were synthesized from chloromethyl polystyrene beads which differ in their particles size, crosslinking, nano‐micro porosity, and tunnels size on the surface, in order to study the effect of these parameters on oxidative halogen release and resultant activity, for water purification applications. The synthesized beads were characterized using elemental analysis, FT‐IR, solid state 13C‐NMR, and scanning electron microscope (SEM). The conjugation yield and kinetics in different solvents and bromine loading capacity were studied. The N‐bromoamine polystyrene beads were tested for water decontamination according to NSF 231 protocol. The release of active bromine was analyzed by spectrophotometer using a DPD‐1 kit and also studied the antimicrobial activity against Escherichia coli and MS2 phages. Bead's nano‐micro characteristics were found critical for oxidative halogen release control: rate stabilization and modulation, extension and also influences antimicrobial activity. The synthesized beads exhibited extended and stable release of bromine, 6 and 4 log reduction for E. coli and MS2, respectively for 250 L of passing contaminated water. Thus, N‐halamine hydantoins conjugated polystyrenes, chemically or kinetically release modified should have applications as disinfectants in water purification systems as well as medical field. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 596–610 相似文献
64.
Natalia Rey-Raap J. Angel Menéndez Ana Arenillas 《Journal of Sol-Gel Science and Technology》2014,69(3):488-497
Carbon xerogels (CX) can be synthesized by microwave-assisted heating. The transfer of this technology to an industrial scale passes through the optimization of the variables that affect the process. The effect of the main operational variables, i.e., initial volume of the precursor, gelation and ageing time and temperature of the synthesis, on the final porous properties of CX has been evaluated. It was found that the development of porosity in the CX synthesised in the microwave oven is hardly influenced by the increase in the initial volume of the precursor solution. This suggests that it is feasible to scale up the production of these materials by means of microwave heating. Furthermore, the consumption of energy does not increase in proportion to the volume of xerogel synthesized. Thus, the process is energy efficient, saves a considerable amount of time and requires only a single device to carry it out. These advantages, along with the fact that a temperature variation of 10 °C is not determinative in the xerogels’ final properties, indicate that CX could be produced on a large scale in a cost effective way . 相似文献
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Qiu-Cheng Chen Dr. Natalia Fridman Dr. Yael Diskin-Posner Prof. Dr. Zeev Gross 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(43):9481-9485
Palladium complexes of corrole and sapphyrin were prepared in high yield and fully characterized. The corrole provides a tetradentate/trianionic square planar coordination sphere for PdII, charge balanced by pyridinium. Both one and two PdII ions may be accommodated by the pentapyrrolic skeleton of the sapphyrin, and in each case the macrocycle acts as bidentate/monoanionic ligand and the inner-sphere square planar geometry is completed by allyl anions coordinated in an η3 fashion. NMR spectroscopy and X-ray crystallography data analyses uncovered the presence of interesting stereoisomers due to the flexibility of the ally ligands and also the pyrrole ring(s) that is/are not involved in metal binding. 相似文献
67.
Synchronizing Substrate Activation Rates in Multicomponent Reactions with Metal–Organic Framework Catalysts 下载免费PDF全文
Dr. Lina María Aguirre‐Díaz Dr. Marta Iglesias Dr. Natalia Snejko Prof. Enrique Gutiérrez‐Puebla Prof. M. Ángeles Monge 《Chemistry (Weinheim an der Bergstrasse, Germany)》2016,22(19):6654-6665
A study on the influence of the cation coordination number, number of Lewis acid centers, concurrent existence of Lewis base sites, and structure topology on the catalytic activity of six new indium MOFs, has been carried out for multicomponent reactions (MCRs). The new indium polymeric frameworks, namely [In8(OH)6(popha)6(H2O)4]?3 H2O ( InPF‐16 ), [In(popha)(2,2′‐bipy)]?3 H2O ( InPF‐17 ), [In3(OH)3(popha)2(4,4′‐bipy)]?4 H2O ( InPF‐18 ), [In2(popha)2(4,4′‐bipy)2]?3 H2O ( InPF‐19 ), [In(OH)(Hpopha)]?0.5 (1,7‐phen) ( InPF‐20 ), and [In(popha)(1,10‐phen)]?4 H2O ( InPF‐21 ) (InPF=indium polymeric framework, H3popha=5‐(4‐carboxy‐2‐nitrophenoxy)isophthalic acid, phen=phenanthroline, bipy=bipyridine), have been hydrothermally obtained by using both conventional heating (CH) and microwave (MW) procedures. These indium frameworks show efficient Lewis acid behavior for the solvent‐free cyanosilylation of carbonyl compounds, the one pot Passerini 3‐component (P‐3CR) and the Ugi 4‐component (U‐4CR) reactions. In addition, InPF‐17 was found to be a highly reactive, recyclable, and environmentally benign catalyst, which allows the efficient synthesis of α‐aminoacyl amides. The relationship between the Lewis base/acid active site and the catalytic performance is explained by the 2D seven‐coordinated indium framework of the catalyst InPF‐17 . This study is an attempt to highlight the main structural and synthetic factors that have to be taken into account when planning a new, effective MOF‐based heterogeneous catalyst for multicomponent reactions. 相似文献
68.
Natalia Monakhova Svetlana Ryabova Vadim Makarov 《Journal of heterocyclic chemistry》2016,53(3):685-709
The procedures for the synthesis of substituted pyrrolo[1,2‐a]indoles and some of their biological properties are reviewed. 相似文献
69.
Natalia Shpiro 《合成通讯》2013,43(17):2265-2269
An improved synthesis of the potent MEK inhibitor PD184352 (2-(2-Chloro-4-iodo-phenylamino)-N-cyclopropylmethoxy-3,4-difluoro-benzamide)) is herein reported. This new and reproducible protocol provides a simple and efficient way of generating gram quantities of PD184352 with minimal purification. 相似文献
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