Nanostructures on the Basis of Porous Alumina with Intercalated with Cholesteric Liquid Crystal

The introduction of liquid crystal materials into the porous material host will help us to get optically active nanocomposites. Nanocomposite based on aluminum oxide host with cholesteric liquid crystal is characterized by a shift of bandwidth wavelength minimum. In case of intercalation of cholesteric liquid crystals into the pores of aluminum oxide host the shift of transmittance minimum into the short wave region are observed. We analyzed the ways, which indicate the deformation of the pitch of the cholesteric helix and showed the role of capillary forces in the deformation of the pitch of cholesteric liquid crystal.     

Kinetics of atomic ordering in metal-doped graphene

Possible stably ordered substitutional structures based on a graphene-type crystal lattice are considered. A kinetic model of atomic ordering in metal-doped graphene with stoichiometric (1/8, 1/4, 1/2) and nonstoichiometric compositions is developed. Inasmuch as the intrasublattice and intersublattice ‘interchange’ (‘mixing’) energies are competitively different for graphene-based lattice, kinetic curves of the long-range order (LRO) parameters may be nonmonotonic for the structures described by two or three LRO parameters.     

Expanding the scope of atropisomeric monodentate P-donor ligands in asymmetric catalysis. Asymmetric allylic alkylation of 1,3-diphenylpropenyl-1-esters by Pd/BINEPINE catalysts

Monodentate binaphthophosphepines (BINEPINES) have been tested in the palladium-catalyzed asymmetric allylic alkylation of 1,3-diphenylallyl esters. Stereoselectivities of up to 92% ee have been achieved in the alkylation of the acetate ester with the C-nucleophile, generated in situ by the action of BSA (N,O-bis(trimethylsilyl)acetamide) on dimethylmalonate in the presence of a catalytic amount of sodium acetate.     

Accelerated Imaginary-time Evolution Methods for the Computation of Solitary Waves

Two accelerated imaginary-time evolution methods are proposed for the computation of solitary waves in arbitrary spatial dimensions. For the first method (with traditional power normalization), the convergence conditions as well as conditions for optimal accelerations are derived. In addition, it is shown that for nodeless solitary waves, this method converges if and only if the solitary wave is linearly stable. The second method is similar to the first method except that it uses a novel amplitude normalization. The performance of these methods is illustrated on various examples. It is found that while the first method is competitive with the Petviashvili method, the second method delivers much better performance than the first method and the Petviashvili method.     

Structure and magnetic properties of Fe1.14Cr1.86Se4 ferrimagnet: Negative magnetization and its dependence on magnetic field

Small single crystals of the Fe_1.14(7)Cr_1.86(8)Se_4.0(2) ferrimagnet were grown using chemical vapor transport. Fe_1.14Cr_1.86Se₄ adopts the Cr₃S₄ structure with two metal sites. The magnetic behavior of Fe_1.14Cr_1.86Se₄ can be described by two magnetic sublattices with different magnetization values and different temperature dependencies. Depending on the experimental conditions, such as the strength and direction of the cooling field, magnetization reversal, large negative magnetization and high-temperature compensation point may result. If the cooling field exceeds 1.5 Oe, magnetization reversal occurs at low temperatures. If the cooling and applied fields are opposite, a large negative magnetization and high-temperature compensation point are observed.     

Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical study

Transition metal complexes involving the benzene-1,2-dithiol (L(2-)) and Sellmann's 3,5-di-tert-butylbenzene-1,2-dithiol(L(Bu 2-)) ligands have been studied by UV-vis, infrared (IR), and resonance Raman (rR) spectroscopies. Raman spectra were obtained in resonance with the intervalence charge transfer (IVCT) bands in the near-infrared region and ligand-to-metal charge transfer (LMCT) bands in the near-UV region. Geometry optimization and frequency calculations using density functional theory (DFT) have been performed for [M(L)(2)](z) and [M(L(Bu))(2)](z) species (M = Ni, Pd, Pt, Co, Cu, Au, z = -1; M = Au, z = 0). On the basis of frequency calculations and normal-mode analysis, we have assigned the most important totally symmetric vibrations as well as corresponding overtone and combination bands that appear in rR spectra of compounds [Ni(L)(2)](1-), [M(L(Bu))(2)](1-) (M = Ni, Pt, Co, Cu). Experimental values of dimensionless normal coordinate displacements in excited states have been determined by fitting of rR spectra together with the absorption band shape, based on the time-dependent theory of Heller. Time-dependent density functional theory (TD-DFT) and multireference post-Hartree-Fock ab initio calculations, using the difference dedicated configuration interaction (MR-DDCI) method, were carried out to evaluate dimensionless normal coordinate displacements quantum chemically. The calculations show encouraging agreement with the experimental values. The large distortions along several normal modes led to significant vibronic broadening of IVCT and LMCT bands, and the broadening was accounted for in the deconvolution of the absorption spectra. The presence of an intense rR band around approximately 1100 cm(-1) was found to be a reliable marker for the presence of sulfur-based radicals.     

Anomalous power laws of spectral diffusion in quantum dots: a connection to luminescence intermittency

We show that the wandering of transition frequencies in colloidal quantum dots does not follow the statistics expected for ordinary diffusive processes. The trajectory of this anomalous spectral diffusion is characterized by a sqrt[t] dependence of the squared deviation. The behavior is reproduced when the electronic states of quantum dots are assumed to interact with environments such as, for example, an ensemble of two-level systems, where the correlation times are distributed according to a power law similar to the one generally attributed to the dot's luminescence intermittency.     

The Effect of Actinoquinol with Hyaluronic Acid in Eye Drops on the Optical Properties and Oxidative Damage of the Rabbit Cornea Irradiated with UVB Rays

Irradiation of the cornea with UVB rays leads to its oxidative damage, swelling and increased light absorption. We investigated changes in the corneal optics (evaluated by changes of corneal hydration and light absorption) and microscopical disturbances of corneas irradiated with UVB rays as influenced by eye drops containing actinoquinol with hyaluronic acid. Rabbit corneas were irradiated with a daily dose of 0.5 or 1.01 J cm⁻² of UVB rays (312 nm) for 4 days. During irradiation, the eye drops were applied on the right eye and buffered saline (or hyaluronic acid) on the left eye. On day 5 the rabbits were sacrificed and the corneas examined spectrophotometrically for light absorption. The corneal thickness (hydration) was measured using a pachymeter. Corneas of some other rabbits were examined immunohistochemically. After buffered saline treatment UVB rays evoked changes in the corneal optics and induced oxidative damage of the corneas. After actinoquinol-hyaluronic acid application, these changes were diminished. Hyaluronic acid alone was less effective. In conclusion, actinoquinol-hyaluronic acid eye drops decreased changes in corneal optics and suppressed oxidative damage in the UVB-irradiated cornea. However, the effective corneal protection by these eye drops was limited to the lower UVB dose.