Application of the Molecular Invariom Model for the Study of Interactions Involving Fluorine Atoms in the { $${\text{Yb}}_{{\text{2}}}^{{{\text{II}}}}$$ (μ2-OCH(CF3)2)3(μ3-OCH(CF3)2)2YbIII(OCH(CF3)2)2(THF)(Et2O)} Complex

Russian Journal of Coordination Chemistry - The electron density distributions obtained by the quantum-chemical (density functional theory) calculations and molecular invariom model in the trimeric...     

The Influence of Reaction Conditions on the Rate of Hydrogen Evolution in Aqueous Solutions of Glycerol over Pt/TiO2 Photocatalysts

Kinetics and Catalysis - The processes of photocatalytic hydrogen production from aqueous solutions of glycerol under soft UV radiation over photocatalysts based on platinized titanium dioxide were...     

Quantum-chemical study of C<Subscript>n</Subscript>F2<Subscript><Emphasis Type="Italic">n</Emphasis>+2</Subscript> conformers. Structure and IR spectra

Quantum-chemical calculations of the geometrical structure and vibrational spectra of C_nF_2n+2 oligomers (n = 5–8) in the chain and branched conformations are reported. The lengthening of the chain of C_nF_2n+2 does not substantially affect the geometrical parameters of the oligomers. In all cases under study, the most optimal structure of the molecule is a zigzag chain with bond lengths R(C-C) = 1.53 –1.54 and R(C-F) = 1.36 –1.34 ; the chain is rolled into a helix, which makes an angle of 17° with the plane. The IR spectra are sensitive to the structural deficiency of oligomers C_nF_2n+2 associated with the lateral trifluoromethyl groups formed in the chain; the spectra can be used for revealing defects of this type in the structure of polytetrafluoroethylene (PTFE). The possibility of defects associated with the lateral CF₃ groups in the structure of PTFE and its low-temperature modifications is explained based on the calculated total energies of C_nF2 _n+2.Original Russian Text Copyright © 2004 by L. N. Ignatieva, A. Yu. Beloliptsev, S. G. Kozlova, and V. M. BuznikTranslated from Zhurnal Strukturnoi Khimii, Vol. 45, No. 4, pp. 632–643, July–August, 2004.This revised version was published online in April 2005 with a corrected cover date.     

The Growth and Properties of Guanylurea Hydrogen Phosphite Crystal

Crystallography Reports - Aqueous solutions of guanylurea hydrogen phosphite (GUHP) have been synthesized. The temperature dependence of equilibrium GUHP concentration in water was obtained. The...     

Conductive composites based on chitosan and polyvinylpyrrolidone-stabilized graphene

Highly concentrated dispersions of polyvinylpyrrolidone-stabilized graphene were prepared. Using transmission electron microscopy, it was found that the graphene particles consisted, on average, of one to four layers, with the lateral size of 50–400 nm. From these dispersions, new film composites of chitosan with the filler content up to 4 wt % characteristic of electrical conductivity as high as 1.9 × 10^–2 S/cm were formed.     

125Te NMR tomography of [Re6] cluster in Re6Te15 and related cluster compounds

The static and magic angle spinning NMR solid-state spectra of Re6Te15 and a series of Re(6)-Te cluster compounds demonstrate the positive and negative 125Te NMR chemical shifts indicating that the [Re6] cluster distorts strongly magnetic field at the neighboring Te sites. The local magnetic field is decreased at the facial tellurium sites (Teface) and enhanced at the apexial tellurium sites (Teapex). The facial and sagittal sections of the Re(6)-Te clusters were reconstructed from analysis of Teface and Teapex NMR spectra, respectively.     

Synthesis of Narrowing Enquiries

A canonical model of decision making, with a disjunctive restriction [1] and the concept of a Pareto set (A) which describes the uncertainty region [3], is used as a basis for developing a method for active narrowing enquiries for solving canonical pseudoboolean optimization problems.     

Multicentre interaction in 12-nuclear rhenium carbon-centered chalcocyanide clusters

A topological method of quantum chemistry (AIM) is used to study the contact area of a triangular bridging group {CS₃} in 12-nuclear cluster fragments of {Re₁₂CS₁₇}. It is shown that in the region under consideration the intramolecular interaction is characterized by a ring critical point (rcp), and its parameters depend on the oxidation state and explain the unusual structural changes in cluster complexes in redox transformations: [Re₁₂CS₁₇(CN)₆]⁸⁻ ↔ [Re₁₂CS₁₇(CN)₆]⁶⁻.     

Effect of surface preparation of ABM-1 alloy on properties of glued joints

The possibility of using the bonding method to assemble beryllium ABM-1 alloy has been analyzed. Recommendations are given in relation to the types of film adhesives for bonding parts. It has been established that the soundest results in regards to strength properties and anticorrosion protection can be achieved through the anodic oxidation of alloy’s surface and an additional application of an EP-0214 coat.