Search results for "stacking"
showing 10 items of 215 documents
N-(4-Acetyl-3-methyl-1-phenyl-1H-pyrazol-5-yl)-N-methyl-2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzamide
2013
In the title compound, C29H25N5O3, the dihedral angle between the benzene ring and the pendant quinazoline ring system (r.m.s. deviation = 0.036Å) is 87.60 (17)°. The equivalent angle between the pyrazole ring and the phenyl group is 70.0 (2)°. The dihedral angle between the benzene and pyrazole rings is 30.7 (2)° and overall, the molecular conformation approximates to a Z shape. A short intramolecular C—H...O contact occurs. In the crystal, the molecules are linked by Cπ—H...O-type hydrogen bonds and aromatic π–π stacking interactions [centroid–centroid distance = 3.860 (3) Å], generating a three-…
Hydrophobic interactions and stacking forces: A convenient model system
1980
Abstract We consider solvent–biomolecule interactions and the role of solvent structural and isotopic alterations on the thermodynamic stability of biomolecular structures. Approaches to this problem range from the study of biomolecular functional stability, to that of the stability of small structural entities suitable of being taken as model systems for (parts of) larger molecules. We shall focus on this latter case and shall consider the dimerization process of small planar molecules (Methylene Blue). These are a convenient model system for the study of interactions responsible e.g. for base stacking in DNA. As an additional advantage, they do not form hydrogen bonds. The experimental st…
Synthesis, Structural, Thermal and Magnetic Characterization of a Pyrophosphato‐Bridged Cobalt(II) Complex
2008
The reaction in water of CoII sulfate heptahydrate with 1,10-phenanthroline (phen) and sodium pyrophosphate (Na4P2O7) in a 2:4:1 stoichiometric ratio resulted in the crystallization of a neutral dinuclear CoII complex, {[Co(phen)2]2(μ-P2O7)}·6MeOH (1), as revealed by a single-crystal X-ray diffraction study. The bridging pyrophosphato ligand between the two [Co(phen)2]2+ units in a bis(bidentate) coordination mode places the adjacent metal centers at 4.857 A distance, and its conformation gives rise to intramolecular π–π stacking interaction between adjacent phen ligands. Indeed, intermolecular π–π stacking interactions between phen ligands from adjacent dinuclear complexes create a supramo…
Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation
2001
The nucleation of extended dislocations from the grain boundaries in nanocrystalline aluminum is studied by molecular-dynamics simulation. The length of the stacking fault connecting the two Shockley partials that form the extended dislocation, i.e., the dislocation splitting distance, rsplit, depends not only on the stacking-fault energy but also on the resolved nucleation stress. Our simulations for columnar grain microstructures with a grain diameter, d, of up to 70 nm reveal that the magnitude of rsplit relative to d represents a critical length scale controlling the low-temperature mechanical behavior of nanocrystalline materials. For rsplit>d, the first partials nucleated from the bou…
Structure and electronic properties of ultrathin Co films on W(110)
2004
Abstract The structure and electronic properties of ultrathin Co films on W(1 1 0) grown by molecular beam epitaxy in UHV were investigated by low energy electron diffraction (LEED) and scanning tunneling microscopy and spectroscopy (STM and STS). For coverages above 0.7 ML the pseudomorphic (ps) monolayer is transformed gradually into close-packed (cp-) monolayer areas, showing up as separated islands that increase in size with coverage until the cp-monolayer is complete. Two different structures of the cp-monolayer were observed by atomically resolved STM, both leading to a 8 × 1 superstructure in the LEED pattern. Higher coverages continue to grow in the Stransky–Krastanov growth mode fo…
Self-assembling and auto-crosslinkable hyaluronic acid hydrogels with a fibrillar structure
2008
Abstract A hyaluronic acid derivative bearing pendant l -benzoyl-cysteine portions (with a derivatization degree equal to 10 mol.%) was synthesized by linking N,N′-dibenzoyl- l -cystine to the polysaccharide and then reducing its disulfide bridge to thiol groups. The formation of π–π stacking interactions between the benzoyl moieties was studied by fluorescence spectroscopy as a function of polymer concentration and oxidation time. The efficiency of oxidation of thiol groups to disulfide bridges occurring in phosphate buffer pH 7.4, was determined by colorimetric assays. The hydrogel formed by means of oxidative crosslinking has shown the presence of fibrillar aggregates as detected by ligh…
Magnetostructural relationships in polymorphic ethylmalonate-containing copper(ii) coordination polymers
2018
Three ethylmalonate-containing copper(II) chiral complexes of the formula {[Cu(H2O)4][Cu(Etmal)2(H2O)]}n (1), [Cu(Etmal)(H2O)]n (2) and {[Cu(Etmal)(H2O)]·H2O}n (3) (H2Etmal = ethylmalonic acid) were obtained by reacting copper(II) nitrate trihydrate, ethylmalonic acid and sodium carbonate in water. Compound 1 is a chiral zigzag chain with regular alternation of [Cu(Etmal)2(H2O)]2− and [Cu(H2O)4]2+ units, the former acting as bis-monodentate ligands toward the latter ones through the two carboxylate groups. The chirality of 1 is a result of the [Cu(Etmal)2(H2O)]2− fragment whose five-coordinate copper(II) surrounding exhibits the Δ or Λ conformation within the Δ or Λ-crystals. The structure …
Structural and electronic properties ofβ-FeSi2nanoparticles: The role of stacking fault domains
2014
We use conventional and aberration-corrected transmission electron microscopy (TEM) and ab initio calculations to investigate the structural and electronic properties of \ensuremath{\beta}-FeSi${}_{2}$ nanoparticles, which are a promising material for photovoltaic applications due to a band gap of 1 eV and a high absorption coefficient. The nanoparticles have average sizes of \ensuremath{\sim}20 nm, form aggregates, and are prepared by gas-phase synthesis. Amorphous SiO${}_{x}$ shells with thicknesses of \ensuremath{\sim}1.7 nm around \ensuremath{\beta}-FeSi${}_{2}$ cores are identified on individual nanoparticles using electron energy-loss spectroscopy, while stacking fault domains in the …
Out-of-plane transport of 1T-TaS2/graphene-based van der Waals heterostructures
2021
Due to their anisotropy, layered materials are excellent candidates for studying the interplay between the in-plane and out-of-plane entanglement in strongly correlated systems. A relevant example is provided by 1T-TaS2, which exhibits a multifaceted electronic and magnetic scenario due to the existence of several charge density wave (CDW) configurations. It includes quantum hidden phases, superconductivity and exotic quantum spin liquid (QSL) states, which are highly dependent on the out-of-plane stacking of the CDW. In this system, the interlayer stacking of the CDW is crucial for the interpretation of the underlying electronic and magnetic phase diagram. Here, thin-layers of 1T-TaS2 are …
Self-organization of porphyrin units induced by magnetic field during sol-gel polymerization
2007
The use of a magnetic field as a controlling factor during the hydrolysis-polycondensation of porphyrin precursors substituted by Si(OR)(3) groups, induces a self-organization of porphyrin moieties due to the stacking of these units in the hybrid material and this study also confirms the effect of the magnetic field in the nano- and micrometric organization during the kinetically controlled polycondensation process.