Changes in luminescence of semiconductor colloidal quantum dots CdSe@CdS by replacement of hydrophobic ligands with 1-thioglycerol

Luminescent properties of CdSe@CdS colloidal quantum dots upon replacement of hydrophobic stabilizing ligands with water-soluble 1-thioglycerol have been studied. The data obtained have made it possible to optimize the ligand replacement procedure and significantly decrease the loss of the fluorescence quantum yield of the resulting hydrophilic quantum dots.     

The relationship between self-organization and membrane effects of aqueous dispersion systems of the thyroliberin oligopeptide

The relationship between rearrangement of the dispersed phase inducing considerable changes in the pH and nonmonotonic concentration dependences of membrane effects in aqueous systems of the endogenous regulatory peptide, thyroliberin (thyrotropin-releasing hormone), in 10^–3–10^–16 mol/L concentration range was demonstrated for the first time. The membrane structure modification in the 10^–13–10^–16 mol/L range was found to be due to accumulation of nanoassociates, while the oppositely directed pronounced structural changes in the 10^–6–10^–12 mol/L range may be associated with the coexistence and rearrangement of dispersed phases of various nature (domains and associates) whose action on membrane lipid components is regulated in this concentration range by the correlated changes in the dispersed phase parameters and pH.     

Supercomputer technologies for structural-kinetic study of mechanisms of enzyme catalysis: A quantum-chemical description of aspartoacylase catalysis

The results of modeling of the complete catalytic cycle of aspartoacylase-catalyzed N-acetylaspartate hydrolysis by the combined quantum mechanics/molecular mechanics method and with the use of umbrella sampling replica-exchange molecular dynamics simulations are reported. It has been shown that the decrease in the high-energy barriers of rate-limiting stages is achieved through the preceding equilibrium stages, such as proton transfer and conformational changes. General features of the catalytic behavior of enzymes have been formulated.     

Complexation of uranium(VI) and europium(III) with new polydentate pincer ligands in aqueous systems

Coordination of uranyl ion with new polydentate ligands derived from amino acids and extraction of uranium(VI) and europium(III) from aqueous salt solution into poly(ethylene glycol) phase with the use of new polydentate pincer ligands has been studied.     

Production and characteristics of substituted lanthanum niobate LaNb<Subscript>1–<Emphasis Type="Italic">x</Emphasis></Subscript>W<Subscript><Emphasis Type="Italic">x</Emphasis></Subscript>O<Subscript>4 + δ</Subscript>

Solid solutions LaNb_1–x W _x O_{4 + δ} (x = 0.02–0.10, Δx = 0.02) were investigated, which crystallize in the monoclinic system (space group I2/c) at room temperature and undergo a phase transition into the tetragonal modification with increasing temperature. The stability of various modifications was analyzed by high-temperature X-ray powder diffraction analysis. The electrical conductivity of sintered samples was studied by impedance spectroscopy. Insertion of tungsten into the niobium sublattice leads to an increase in the conductivity of the solid solutions.     

Electronic properties of achiral and chiral gold nanotubes

The band structure of ten single-walled gold nanotubes of different radius and chirality angle have been calculated by the linearized augmented cylindrical wave method. For all tubes, the Fermi level crosses the half-filled band; therefore, the tubes are characterized by a metallic electronic structure. The band structure of the nanotubes changes relatively weakly with a change in nanotube structure. The valence band width for all the tubes is 9.1 eV. The density of states at the Fermi level remains unaltered with a change in chirality angle and decreases by 30% with an increase in radius from 3 to 12 Å.     

Effect of 3<Emphasis Type="Italic">d</Emphasis>-metal dopants on the electronic properties of hexagonal titanium dioxide nanotubes

The electronic structure of hexagonal TiO₂ nanotubes doped with 3d transition metals from Sc to Zn was calculated by the linearized augmented cylindrical wave method. The calculated densities of states demonstrate that the substitution of Sc, V, Co, Cu, or Fe atoms for a part of Ti atoms leads to the decrease in the band gap width of the material from 4 to 2 eV. Such nanotubes are promising materials for creation of electrodes for electrochemical photolysis of water.     

Complex-forming and ion-selective properties of bis(2-diphenylphosphorylalkyl)phenyl ethers of ethylene glycols. Crystal structures of cadmium complexes

New complexes of cadmium iodide with 1,3-bis[2-(diphenylphosphoryl)phenoxy]propane [CdL⁰I₂], 1,2-bis[2-(diphenylphosphorylethyl)phenoxy]ethane [CdL^{1, 2}I₂], and 1,8-bis[2-(diphenylphosphorylethyl) phenoxy]-3,6-dioxaoctane [CdL^{3, 2}I₂] are synthesized and their IR spectra and crystal structures are studied. Electroanalytical characteristics of membranes of ion-selective electrodes based on L⁰, L^{1, 2}, L^{3, 2}, and known crown ethers are compared for cations of alkali, alkaline-earth, and transition metals. Ligand L^{3, 2} is the first podand with terminal diphenylphosphoryl fragments to exhibit selectivity with respect to the cadmium cation.     

Coprecipitation of calcium hydroxyapatite,graphene oxide,and chitosan from aqueous solutions

We determined the character of interactions between calcium hydroxyapatite Са₁₀(РO₄)₆(ОН)₂ (HA), graphene oxide (GO), and chitosan (С₆Н₁₁NO₄) _n (CHT) to yield HA/CHT/GO nanocomposites (NCs) in the СаС1₂–(NH₄)₂НРО₄–NH₃–Н₂О–(С₆Н₁₁NO₄) _n –GO system (25°С). A set of physicochemical methods helped us to elucidate composition–synthesis parameters–structure–particle size–properties correlations for the prepared NCs and to prove the feasibility to manufacture NCs with tailored HA, CHT, and GO contents, described by the bulk formula Са₁₀(РО₄)₆(ОН)₂ · х(С₆Н₁₁NO₄) _n · yGO · zН₂О, where х = 0.1, 0.2, 0.3; y = 0.6, 1.2, 2.4; and z = 6.0–7.4.     

Copper(II), nickel(II), and zinc(II) complexes with <Emphasis Type="Italic">o</Emphasis>-tozylaminobenzaldehyde 4,6-dimethylpyrimidyl hydrazone

o-Tosylaminobenzaldehyde dimethylpyrimidyl hydrazone and its copper(II), nickel(II), and zinc(II) complexesare synthesized and studied. According to the X-ray diffraction data, the zinc(II) complex has the structure of a tetragonal pyramid with the N₃O donor ligand environment. According to EPR and magnetochemistry data, the copper(II) complex has a similar structure of the chelate core. In the nickel(II) complex, the solvent molecule completes the coordination core to an octahedron.