O–H···C hydrogen bond in the methane–water complex

Quantum chemical calculations were performed at different levels of theory (SCF, DFT, MP2, and CCSD(T)) to determine the geometry and electronic structure of the HOH···CH₄ complex formed by water and methane molecules, in which water is a proton donor and methane carbon (sp³) is an acceptor. The charge distribution on the atoms of the complex was analyzed by the CHelpG method and Hirshfeld population analysis; both methods revealed the transfer of electron charge from methane to water. According to the natural bond orbital (NBO) analysis data, the charge transfer upon complexation is caused by the interaction between the σ orbital of the axial С–H bond of methane directed along the line of the O–H···C hydrogen bridge and the antibonding σ* orbital of the О–H bond of the water molecule. Topological analysis of electron density in the HOH···CH₄ complex by the AIM method showed that the parameters of the critical point of the bond between hydrogen and acceptor (carbon atom) for the O–H···C interaction are typical for Н-bonded systems (the magnitude of electron density at the critical point of the bond, the sign and value of the Laplacian). It was concluded that the intermolecular interaction in the complex can be defined as an Н bond of O–H···σ(С–H) type, whose energy was found to be 0.9 kcal/mol in MP2/aug-cc-pVQZ calculations including the basis set superposition error (BSSE).     

Modifying the surface of a hydrogen permselective palladium–silver membrane

Thin films of Pd–23% Ag composition are obtained by means of magnetron sputter deposition. The surfaces of the films are modified via the electrolythic deposition of finely divided palladium. The hydrogen permeabilities of samples of membranes (both smooth and modified with palladium black) are compared. A marked increase in the hydrogen permeability of the modified membrane is observed, compared to the smooth membrane. The dependence of the rate of hydrogen fluence on the excess pressure is approximated by a curve of the first order, demonstrating the limitations of the process of hydrogen permeation by hydrogen superficial dissociation.     

Effect of structural relaxation on the binding energy in a molecular complex. The role of relaxation in the formation of intermediate for nucleophilic reactions of carbonyl compounds

The problem of a change in the geometry of interacting molecules, based on harmonic approximation, is considered here, to describe the effect of structural relaxation in the formation of a molecular complex on the binding energy. The correlation between the relaxation and deformation energies found earlier was analyzed with the use of an harmonic model of a molecular complex. To verify the correlation, calculations on the molecular complexes of different kinds were carried out using ab initio and semiempirical AM1 quantum chemical methods. The effect of structural relaxation on the properties of the potential energy surface for reactions of nucleophilic addition to carbonyl compounds is discussed.     

Collective Acceleration of Ions in a Pulsed Magnetic Field of a Conical Spiral

The collective acceleration of laser plasma ions in a magnetic field generated by a powerful fast-growing current pulse in a low-inductive conical spiral is studied. The velocity of ions for a number of elements which significantly differ in atomic weight are obtained on the basis of collector measurements. The maximum velocity of both light (lithium) and heavy (lead) ions exceed the value of 108 cm/s; for ions of lead, the corresponding energy amounts to a value of ∼1 MeV. A mathematical model of ion acceleration is proposed and simulation results are compared with the experiment.     

Sorption Activity of Silver Nanoparticles

Russian Physics Journal - The absorption activity of silver nanoparticles (AgNPs) on the surface of fibers of natural and artificial origin is estimated. In addition, it is determined that the...     

Formation of thin graphite films upon carbon diffusion through nickel

Experimental results on the synthesis of thin graphite films with the aid of annealing of nickel films on carbon substrate are presented. Highly oriented pyrolitic graphite is used as the substrate to provide structural quality of the deposited nickel film. It is shown that the cyclic annealing of the structure with intermediate cooling leads to crystallization of primary amorphous carbon into a film consisting of flakes of vertical graphene. The process of graphite formation is discussed.     

Observation of the gamma resonance of a long-lived <Superscript>109<Emphasis Type="Italic">m</Emphasis></Superscript>Ag isomer using a gravitational gamma-ray spectrometer

Experiments confirming the previous data on the small real width of the γ resonance of ^109m Ag have been performed with a gravitational gamma-ray spectrometer. The achieved resolution is eight orders of magnitude higher than that of Mössbauer spectrometers using gamma rays from a ⁵⁷Fe nuclide. The theoretically predicted broadening of the Mössbauer gamma line of ^109m Ag by five orders of magnitude (due to the dipole-dipole interaction between the magnetic moments of neighboring nuclei) has not been observed.     

Triterpene glycosides from <Emphasis Type="Italic">Astragalus</Emphasis> and their genins. LXXX. Cyclomacroside D,a new bisdesmoside

The structure of the new cycloartane glycoside cyclomacroside D, which was isolated from Astragalus macropus Bunge (Leguminosae) and is 24R-cycloartan-1α,3β,7β,24,25-pentaol 3-O-α-L-rhamnopyranoside–24-O-β-D-xylopyranoside, was proved. Presented at the 7th International Symposium on the Chemistry of Natural Compounds (SCNC, Tashkent, Uzbekistan, October 16–18, 2007). Translated from Khimiya Prirodnykh Soedinenii, No. 1, pp. 48–50, January–February, 2009.     

Effect of electron tunneling on the crystallization of nanostructured metal sols

Regularities of the self-organization of bimodal ensembles of nanoparticles into crystalline structures in metal lyosols are studied by the Brownian dynamics method. Differences in the thicknesses of adsorption layers, van der Waals, elastic, and electrostatic interactions, and random and dissipative forces, as well as variations in interparticle electrostatic interactions due to electron tunneling are taken into account in the model. Pair potentials for polydisperse ensembles of particles are analyzed and the correlation between the pattern of potential curves and the type of forming structures is revealed. The possibility of the selective coagulation of particles with different sizes by virtue of dissimilar charging at the moment of their approach is demonstrated. The kinetics of this process is investigated. Specific features of the crystallization of bimodal sols are discussed using real gold organosols as examples.     

Relativistic effective core potential calculations of Hg and eka-Hg (E112) interactions with gold: spin-orbit density functional theory modeling of Hg-Aun and E112-Aun systems

Interactions of eka-Hg (E112) and Hg atoms with small gold clusters were studied in the frame of the relativistic effective core potential model using the density functional theory (DFT) approach incorporating spin-dependent (magnetic) interactions. The choice of the exchange-correlation functional was based on a comparison of the results of DFT and large-scale coupled cluster calculations for E112Au and HgAu at the scalar relativistic level. A close similarity between the E112Aun and HgAun equilibrium structures was observed. The E112 binding energies on Aun are typically smaller than those for Hg by ca. 25%-32% and the equilibrium E112-Au separations are always slightly larger than their Hg-Au counterparts.