Actions of compact quantum groups on -algebras

In this paper we investigate a structure of the fixed point algebra under an action of compact matrix quantum group on a -algebra . We also show that the categories of -comodules in and inner endomorphisms restricted to the fixed point algebra coincide when the relative commutant of the fixed point algebra is trivial. Next we show a version of the Tannaka duality theorem for twisted unitary groups.

     

Resolutions of the Presidium of the Russian Academy of Sciences

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Resolutions of the Presidium of the Russian Academy of Sciences     

PEDOT films: multifunctional membranes for electrochemical ion sensing

Properties of electropolymerized poly(3,4-ethylenedioxythiophene) (PEDOT) films were studied from the point of view of direct use as ion-sensing membranes in potentiometric or amperometric sensors. Stable and reproducible potentiometric characteristics were obtained for PEDOT doped by poly(4-styrenesulfonate) ions, PEDOT(PSS) (cationic characteristics), and PEDOT doped by hexacyanoferrate(II) anions, PEDOT(HCF) (anionic characteristics). As shown by voltammetric and EDAX results, the anion exchange properties of the latter polymer result from gradual replacement of HCF ions by Cl^– anions from solution. The zero-current potentiometric detection limit of PEDOT(PSS), equal to 3×10^–6 M, can be shifted to 7×10^–7 M by polarization using a cathodic current density of 3×10^–7 A cm^–2. PEDOT films doped by Cl^– or PSS^– ions can be used as membranes for sensing anions or cations, respectively, under pulse amperometric conditions, within the range from 10^–4 to 1 M, comparable with that accessible by zero-current potentiometry. Dissolved oxygen (redox interferent of low charge transfer rate) exerts a minor influence on the slope of the potentiometric and amperometric characteristics of PEDOT films. Although the presence of redox reactants characterized by a high rate of charge transfer [Fe(CN)₆ ^3–/4–] results in the disappearance of the potential dependence on KCl concentration, this disadvantageous effect is much less significant under pulse amperometric conditions.Contribution to the 3rd Baltic Conference on Electrochemistry, GDASK-SOBIESZEWO, 23–26 April 2003. Dedicated to the memory of Harry B. Mark, Jr. (February 28, 1934–March 3rd, 2003)     

Hydrogen bonding between phenols and fatty acid esters: (1)H NMR study and ab initio calculations

[structure: see text] (1)H NMR measurements and ab initio calculations were used to study the interactions between hindered/nonhindered phenols and carboxylic acid esters. The dihedral angle (phi) between the OH group and a plane of the aromatic ring is close to 0 degrees in the hydrogen-bonded nonhindered phenols, whereas for 2,6-di-tert-butyl-4-methylphenol the OH group is completely twisted out of the aromatic plane (phi approximately 90 degrees ).     

Absolute configuration, conformation, and circular dichroism of monocyclic arene dihydrodiol metabolites: it is all due to the heteroatom substituents

Absolute configurations and conformations of selected cis-1,2-dihydrodiols, isolated from bacterial enzyme-catalyzed arene dihydroxylation, have been examined by comparison of experimental and DFT-calculated CD spectra and confrontation with the results of X-ray diffraction studies in the crystalline phase. The equilibrium between the diene P and M conformers in cis-dihydrodiols is strongly dependent on the intramolecular OH-OH, OH-pi, and OH-F hydrogen bonding pattern and is crucial in determining the sign and magnitude of the long-wavelength diene pi-pi transition Cotton effect. The differences originate from a dominant contribution of either P-helical (1b, X=Me) or M-helical conformers (1d, X=F), or are due to M and P low-energy conformers, both contributing a positive rotational strength (1c, X=Br). Computations show that cis-dihydrodiol 1e (X=CF3) has only one M conformer stabilized by an intramolecular O-H...F hydrogen bond. cis-Dihydrodiol 1f (X=CN) shows a Cotton effect of the sign opposite to the sense of helicity of the dominating conformer. The results of the computations highlight the inadequacy of the Diene Helicity Rule and the Allylic Chirality Rule to correlate observed Cotton effects with dihydrodiol absolute configuration. A reliable model is presented to predict the absolute configuration of substituted benzene dihydrodiol derivatives from CD spectra, based on the confrontation of DFT-computed and experimental CD spectra. For 3-alkyl derivatives, a simple noncomputational model is offered, which is based on the contributions of the allylic hydroxy groups and the diene core in P and M conformers.     

Microelectrochemical electronic effects in two-layer structures of distinct Prussian blue type metal hexacyanoferrates

The formation of a rigid bilayer structure from two metal hexacyanoferrates: Prussian blue (PB) and nickel hexacyanoferrate (NiHCNFe), as inner and outer films, respectively, has been demonstrated. To avoid intermingling of the granular cyanometallate microstructures, namely of the outer film (NiHCNFe) into the inner film (PB), the morphology of outer film material was changed by forming a polymeric hybrid (composite) of NiHCNFe with poly(N-methylpyrrole). The outer NiHCNFe film is physically separated from the electrode surface, and it undergoes redox reactions at potentials characteristic of the inner PB film. This arrangement leads to the reversible charge state trapping and bistable switching during voltammetric potential cycling. Under solid-state voltammetric conditions in the absence of contact with the liquid electrolyte phase, when the bilayer structure of PB and the oxidized NiHCNFe was formed between two sandwich-forming carbon electrodes, unidirectional rectifying current flow has been observed.Dedicated to Zbigniew Galus on the occasion of his 70th birthday     

Electrochemical Systems Based on Sol-Gel Silica Matrix Impregnated with Organic Solvent

Two electrochemical systems based on sol-gel silica matrix impregnated with organic solvent were prepared and studied. The first one is composed of tetramethylorthosilicate based material filled with ferrocene solution in polar solvent: propylene carbonate. Electrodes are immersed in this solid electrolyte during all stages of sol-gel process. Despite of the lack of the extra added salt, by using ultramicroelectrode, undistorted electrochemical signal corresponding to the electrooxidation of the ferrocene was obtained. Its diffusion coefficient within the sol-gel matrix depends on the time elapsed after gelation and it is not much below that in salt solution in the same solvent. The second system is based on graphite dispersion in hydrophobic sol-gel silicate matrix. This material was filled with mixture of liquid butylferrocene and hexadecane. After immersion in aqueous salt solution it serves as working electrode. The electrochemical signal corresponding to the electrooxidation of the butylferrocene within organic phase was obtained. Probably the electrode process occurs at three phase (carbon/organic phase/aqueous phase) junction and it is accompanied by anion transfer through the liquid-liquid interface.     

Simple yet powerful techniques for optimization of horizontal recursion steps in Gaussian‐type two‐electron integral evaluation algorithms

Simple heuristic rules are given that allow optimization of the performance of horizontal recursion steps present in schemes for calculation of two electron integrals are given. The number of floating point operations and computer timings are compared with the other algorithmic approaches to the problem. It is shown that the presented rules lead to substantial computational savings when compared with the standard implementation and may be also used succesfully instead of the algorithms based on full tree search techniques. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007     

An accurate non-Born-Oppenheimer calculation of the first purely vibrational transition in LiH molecule

In this work we study the ground and the first vibrationally excited states of LiH molecule. We performed an extensive nonrelativistic variational calculations of the two states without using the Born-Oppenheimer approximation. The results are analyzed and compared with the data extracted from recent experiments. The 0<--1 transition energy obtained in the calculations converged to a value which is less than a wave number above the transition energy estimated from the available experimental data concerning the LiH rovibrational transitions. We discuss the remaining discrepancy and the procedure used to determine the "experimental" transition frequencies.