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An efficient t-BuOK promoted C3-chalcogenylation of indoles with dichalcogenides
A versatile and efficient method for the synthesis of 3-chalcogenyl-indoles from indoles and dichalcogenides employing t-BuOK as a promoter at room temperature has been achieved. The present protocol exhibited a broad functional group tolerance. Diverse 3-sulfenyl- and 3-selenyl-indoles were rapidly...

Spontaneous domain formation in disordered copolymers as a mechanism for chromosome structuring
Motivated by the problem of domain formation in chromosomes, we studied a co--polymer model where only a subset of the monomers feel attractive interactions. These monomers are displaced randomly from a regularly-spaced pattern, thus introducing some quenched disorder in the system. Previous work ha...

The proportion of Met80-sulfoxide dictates peroxidase activity of human cytochrome c
The peroxidase activity of cytochrome c is proposed to contribute to apoptosis by peroxidation of cardiolipin in the mitochondrial inner membrane. However, cytochrome c heme is hexa-coordinate with a methionine (Met80) on the distal side, stopping it from acting as an efficient peroxidase. The first...

Insertion of CS2 into the Mg-H bond: synthesis and structural characterization of the magnesium dithioformate complex, [TismPriBenz]Mg([small kappa]2-S2CH)
The tris[(1-isopropylbenzimidazol-2-yl)dimethylsilyl]methyl magnesium hydride compound, [TismPriBenz]MgH, undergoes insertion of CS2 into the Mg–H bond at room temperature to give [TismPriBenz]Mg(κ2-S2CH), the first structurally characterized magnesium dithioformate compound. The dithioformate compl...

Investigation on photoluminescence properties, Judd-Ofelt analysis, luminescence nanothermometry and optical heating behaviour of Er3+/Eu3+/Yb3+: NaZnPO4 nanophosphors
Er3+/Eu3+/Yb3+: NaZnPO4 nanophosphors synthesized by co-precipitation technique have been structurally and optically characterized. The effect of Eu3+ ion concentration on photoluminescence (PL) emission intensity and the energy transfer mechanisms implicated in the present nanophosphors has been di...

Molecular motions in a fluxional ([small eta]6-indenyl)tricarbonylchromium hemichelate: a density functional theory molecular dynamics study
A comprehensive Density Functional Theory (DFT) study is reported on molecular motions occurring in a hemichelate complex, formally composed of the (η3-2-methylallyl)Pd(ii) cation bonded to a (η6-indenyl)tricarbonylchromium anion, that has been recognized as being highly fluxional in a previous expe...

Hydrogen-bonded organic frameworks: design, structures and potential applications
Hydrogen-bonded organic frameworks (HOFs), a new type of porous material following the metal-organic frameworks (MOFs), covalent organic frameworks (COFs), etc., have emerged as one of the promising candidates in diverse potential applications. In this highlight, we summarize the key progress of the...

On the possibility of an Eley–Rideal mechanism for ammonia synthesis on Mn6N5+x (x = 1)-(111) surfaces
Recently we reported an Eley–Rideal/Mars–van Krevelen mechanism for ammonia synthesis on cobalt molybdenum nitride (Co3Mo3N). In this mechanism hydrogenation of activated dinitrogen occurs directly from the gas phase in a low barrier step forming a hydrazinylidene intermediate [[double bond, length...

Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box
Static electricity is central to many day-to-day practical technologies, from separation methods in the recycling of plastics to transfer inks in photocopying, but the exploration of how electrostatics affects chemical bonding is still in its infancy. As shown in the Companion Tutorial, the presence...

Protein-protein interactions of Human Glyoxalase II: findings of a reliable docking protocol
Glyoxalase II (GlxII) is an antioxidant glutathione-dependent enzyme, which catalyzes the hydrolysis of S-D-lactoylglutathione to form D-lactic acid and glutathione (GSH). The last product is the most important thiol reducing agent present in all eukaryotic cells that have mitochondria and chloropla...

‘AND’ based fluorescence scaffold for the detection of ROS/RNS and a second analyte
Biological processes often require more than one chemical species to achieve the desired outcome. Traditionally, fluorescence probes have focused on the detection of a single biomarker for a specific process. In this work, we set out to develop a number of fluorescence probes that enable the detecti...

Impacts of the Mn-ion in the ZnSe Passivation on Electronic Band Structure for High Efficiency CdS/CdSe Quantum Dots Solar Cells
The surface passivation in quantum dot sensitized solar cells (QDSSCs) plays a very important role in preventing surface charge recombination and thus enhancing the power conversion efficiency (PCE). ZnSe passivation with dopant in CdS/CdSe co-sensitized QDSSCs has been demonstrated an effective way...

Correlation between grafted nanoparticle-matrix polymer interface wettability and slip in polymer nanocomposites.
Controlling and understanding the flow properties of polymer nanocomposites (PNC) is very important in realising their potential for various applications. In this study we report molecular dynamics simulation studies of slip between a rotating polymer-grafted nanoparticle and the surrounding free li...

“Tubular J-Aggregates of a New Thiacarbocyanine Cy5 Dye for the Far-red Spectral Region – A Spectroscopic and Cryo-Transmission Electron Microscopy Study”
The aggregation behavior of a phenol-substituted thiacarbocyanine Cy5 dye (5-chloro-2-[5-[5-chloro-3-(4-sulfobutyl)-3H-benzothiazol-2-ylidene]-3-phenyl-penta-1,3-dienyl]-3-(4-sulfo¬butyl)-benzothiazol-3-ium hydroxide, inner salt, triethylammonium salt) in aqueous solution is investigated using stead...

Ab initio theory of noble gas atoms in bcc transition metals
Systematic ab initio calculations based on density functional theory have been performed to gain fundamental understanding of the interactions between noble gas atoms (He, Ne, Ar and Kr) and bcc transition metals in groups 5B (V, Nb and Ta), 6B (Cr, Mo and W) and 8B (Fe). Our charge density analysis...


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