Search results for "Anisotropy"
showing 10 items of 912 documents
Anisotropic Elasto-optic Effect in Optical Fibers under Axial Strain: Experimental Observation by means of Whispering Gallery Modes Resonances
2014
Experimental characterization of the refractive index anisotropy generated by the elasto optic effect in a conventional optical fiber under axial strain by using WGMs resonances and their tunability with strain.
Dilution-Triggered SMM Behavior under Zero Field in a Luminescent Zn2Dy2 Tetranuclear Complex Incorporating Carbonato-Bridging Ligands Derived from A…
2013
The synthesis, structure, magnetic, and luminescence properties of the Zn2Dy2 tetranuclear complex of formula {(mu(3)-CO3)2[Zn(mu-L)Dy(NO3)}(2)}center dot 4CH(3)OH (1), where H2L is the compartmental ligand N,N',N"-trimethyl-N,N"-bis(2-hydroxy-3-methoxy-5-methylbenzyl)diethylenetriamine, are reported. The carbonate anions that bridge two Zn(mu-L)Dy units come from the atmospheric CO2 fixation in a basic medium. Fast quantum tunneling relaxation of the magnetization (QTM) is very effective in this compound, so that single-molecule magnet (SMM) behavior is only observed in the presence of an applied dc field of 1000 Oe, which is able to partly suppress the QTM relaxation process. At variance,…
Influence of Whole-Body Dynamics on 15N PISEMA NMR Spectra of Membrane Proteins: A Theoretical Analysis
2009
AbstractMembrane proteins and peptides exhibit a preferred orientation in the lipid bilayer while fluctuating in an anisotropic manner. Both the orientation and the dynamics have direct functional implications, but motions are usually not accessible, and structural descriptions are generally static. Using simulated data, we analyze systematically the impact of whole-body motions on the peptide orientations calculated from two-dimensional polarization inversion spin exchange at the magic angle (PISEMA) NMR. Fluctuations are found to have a significant effect on the observed spectra. Nevertheless, wheel-like patterns are still preserved, and it is possible to determine the average peptide til…
Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals.
2004
The effects of solvent dielectric response on the isotropic hyperfine coupling constants of the 1,4-benzoquinone, 1,4-naphthoquinone and 9,10-anthraquinone anions and 1,4-naphthalenediol cation radicals were studied by electron spin resonance (ESR) spectroscopy and by the theoretical density functional method within the polarizable continuum model. Experimental results demonstrate that the isotropic hyperfine coupling constants can be obtained with high accuracy and that the effects of solvent impurities can be minimized by careful sample preparation. The results obtained correlate well with theoretical predictions from density functional theory calculations. For 1,4-naphthalenediol both th…
On novel magnetic probe for fullerene characterization: Theoretical studies on NMR parameters of free and confined in fullerenes HD and H2 molecules
2015
Chemical characterization and separation of individual fullerenes from a raw reaction mixture need new and efficient tools, including rapid spectroscopic techniques. Recent "molecular surgery" synthesis of endohedral complexes of fullerenes with selected atoms and small molecules has opened a new path for experimental and theoretical studies on structural and spectroscopic properties of these molecular systems. Among them are fullerenes with molecular hydrogen confined within a nanoscale cavity. In this work we report on quantum-chemical prediction of nuclear magnetic shielding (and chemical shift) and indirect spin-spin coupling constant in free HD and H2 molecules, as well as models of co…
Orientational landscapes of peptides in membranes: prediction of (2)H NMR couplings in a dynamic context.
2009
Unlike soluble proteins, membrane polypeptides face an anisotropic milieu. This imposes restraints on their orientation and provides a reference that makes structure prediction tractable by minimalistic thermodynamic models. Here we use this framework to build orientational distributions of monomeric membrane-bound peptides and to predict their expected solid-state (2)H NMR quadrupolar couplings when labeled at specific side chain positions. Using a complete rigid-body sampling of configurations relative to an implicit lipid membrane, peptide free energy landscapes are calculated. This allows us to obtain probability distributions of the peptide tilt, azimuthal rotation, and depth of membra…
Ion transport and selectivity in nanopores with spatially inhomogeneous fixed charge distributions
2007
Polymeric nanopores with fixed charges show ionic selectivity when immersed in aqueous electrolyte solutions. The understanding of the electrical interaction between these charges and the mobile ions confined in the inside nanopore solution is the key issue in the design of potential applications. The authors have theoretically described the effects that spatially inhomogeneous fixed charge distributions exert on the ionic transport and selectivity properties of the nanopore. A comprehensive set of one-dimensional distributions including the skin, core, cluster, and asymmetric cases are analyzed on the basis of the Nernst-Planck equations. Current-voltage curves, nanopore potentials, and tr…
Assembly of modular asymmetric organic-inorganic polyoxometalate hybrids into anisotropic nanostructures.
2010
Three organic-inorganic hybrid Mn-Anderson polyoxometalates (POMs), with both symmetrical and asymmetrical appended groups, have been synthesized, identified using electrospray mass spectrometry, and isolated using an approach that allows the three AA, BB, and AB compounds to be structurally characterized. Investigation of the self-assembly of the hybrids on hydrophilic surfaces reveals the formation of nanofibres with characteristics that reflect the nature of the substitution of the POM yielding a route to the programmed assembly of anisotropic hybrid nanostructures.
Elastic torsion effects in magnetic nanoparticle diblock-copolymer structures
2011
Magnetic properties of thin composite films, consisting of non-interacting polystyrene-coated γ-Fe(2)O(3) (maghemite) nanoparticles embedded into polystyrene-block-polyisoprene P(S-b-I) diblock-copolymer films are investigated. Different particle concentrations, ranging from 0.7 to 43 wt%, have been used. The magnetization measured as a function of external field and temperature shows typical features of anisotropic superparamagnets including a hysteresis at low temperatures and blocking phenomena. However, the data cannot be reconciled with the unmodified Stoner-Wohlfarth-Néel theory. Applying an appropriate generalization we find evidence for either an elastic torque being exerted on the …
Diatropicity of tetraazanaphthalenes
2006
Tetraazanaphthalenes are diatropic molecules, whose magnetic response to a magnetic field perpendicular to the molecular plane closely resembles that of naphthalene. The out-of-plane component of the magnetic susceptibility tensor and its strong anisotropy can be used as quantifiers of magnetic aromaticity. Maps showing streamlines and modulus of the current density field provide clear evidence for diatropicity of these systems. They also explain the strong anisotropy of carbon and nitrogen magnetic shielding, which is determined by the big out-of-plane component of the nuclear shielding tensor. The electronic ring currents observed in the map deshield the nuclei of ring hydrogens by enforc…